@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dcmitype: <http://purl.org/dc/dcmitype/> .
@prefix dcterms: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix psdiDcatExt: <http://metadata.psdi.ac.uk/psdi-dcat-ext#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix spdx: <http://spdx.org/rdf/terms#> .
@prefix vcard: <http://www.w3.org/2006/vcard/ns#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<http://metadata.psdi.ac.uk/psdi-dcat/catalogue/resourceCatalogue> a dcat:Catalog ;
    rdfs:label "PSDI Resource Catalogue"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdi.png> ;
    dcterms:bibliographicCitation "Please cite: Physical Sciences Data Infrastructure (PSDI), 7 Jan 2025. Online. Available from: https://www.psdi.ac.uk/. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:conformsTo <https://cross-domain-interoperability-framework.github.io/cdifbook/metadata/discovery.html> ;
    dcterms:creator <http://orcid.org/0000-0003-2397-1996> ;
    dcterms:description "DCAT description of catalogue of resources (data, services, tools and guidance) made available via PSDI."^^xsd:string ;
    dcterms:identifier "psdiDcat:catalogue/resourceCatalogue"^^xsd:string ;
    dcterms:issued "2025-01-07T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:modified "2025-03-19T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Resource Catalogue"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:Catalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/1c4e7833-32a5-45ce-8c89-b5678de085a5>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/1d0c399d-2fc8-4b10-abcd-cd17ef0bcb8d>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/27774cac-6e13-4602-a547-ae5c68032a75>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/2ac608e9-ad90-4216-881d-30004331ebf7>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/30711e67-4d00-4fad-b7ea-f9b98c4467a8>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/37242589-7d89-462a-afad-29386bcfcda4>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/3e2af553-056d-4c3c-be77-ef13a90c286a>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/61577a4d-ced8-4ebd-9443-88a54b74de1a>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/6e9f15c1-d2b3-444e-9de8-b6a8f530ab0e>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/74250c87-eac4-4f18-b6ee-71b98c2df0c0>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/7bcc430a-fdc9-413e-bf32-bf163236430b>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/7fcea4ac-4f68-4ff9-b93b-faa75bc898da>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/89226c44-9d53-4952-99ec-0db48da3c58b>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/9cf2919c-fcc2-4dfc-9e60-2d43cb0d6b1e>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/a5859fae-3d1d-46ee-9751-8e2d2a566221>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/aa3bd192-f865-45fd-9d0b-b6a9d6071992>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/b01dc999-4bb5-49d8-8a45-23cef457d6b4>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/bb0f915a-8c4d-4d4c-a4ab-aade7f0ecbf4>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/c670ea46-1db5-4439-9fef-a922c6452ebb>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/cdc51239-2a31-43f4-8207-a9eed84b24c2>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/d9b4f050-69bb-467a-bc6c-c58bc0f25204>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/dac6ab91-fd6e-43e1-b54a-55adc7548b14>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/dbb09221-f69d-4751-9f51-7623209d2c70>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcat:DataService <http://metadata.psdi.ac.uk/psdi-dcat/service/2927c4a2-0178-4cc9-a839-240ec1d343a6>,
        <http://metadata.psdi.ac.uk/psdi-dcat/service/62af1a1c-f4c9-48ee-acc2-45b19fb8b231>,
        <http://metadata.psdi.ac.uk/psdi-dcat/service/6bc7c64d-ee3d-430b-be09-f26040886c3c>,
        <http://metadata.psdi.ac.uk/psdi-dcat/service/d81616df-3daf-44c3-98b4-841e277dfe08> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:keyword "Research data"^^xsd:string ;
    dcat:landingPage <http://www.psdi.ac.uk> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/3d76a7f4-5a16-411e-ae44-7b712d5222ee>,
        <http://data.europa.eu/8mn/euroscivoc/64605fff-1946-4fd4-b021-e2e83b71dcac> ;
    dcat:themeTaxonomy <http://data.europa.eu/8mn/euroscivoc/40c0f173-baa3-48a3-9fe6-d6e8fb366a00> .

<http://2dmatpedia.org> a foaf:Document ;
    rdfs:label "OPTIMADE homepage for 2DMatpedia"^^xsd:string .

<http://WillBeThePureLinkToReportOrTheKnowledgebaseSite> a foaf:Document ;
    rdfs:label "Case Studies: Discovering Value in Legacy Data"^^xsd:string .

<http://aiida-amber.readthedocs.io/en/latest/> a rdfs:Resource ;
    rdfs:label "aiida-amber documentation"^^xsd:string .

<http://aiida-gromacs.readthedocs.io/en/latest/> a rdfs:Resource ;
    rdfs:label "aiida-gromacs documentation"^^xsd:string .

<http://aiida.readthedocs.io/projects/aiida-core/en/stable/internals/storage/sqlite_zip.html> a dcterms:Standard ;
    rdfs:label "aiida archive file"^^xsd:string .

<http://camml.ac.uk> a foaf:Document ;
    rdfs:label "CaMML - Chemistry and Materials Machine Learning School"^^xsd:string .

<http://ccp-nc.github.io/soprano/intro.html> a rdfs:Resource ;
    rdfs:label "Soprano Github pages"^^xsd:string .

<http://cdi.ukcatalysishub.org> a foaf:Document ;
    rdfs:label "Catalysis Data Infrastructure thematic portal"^^xsd:string .

<http://cdi.ukcatalysishub.org/> a rdfs:Resource ;
    rdfs:label "Catalysis Data Infrastructure thematic portal"^^xsd:string .

<http://cdi.ukcatalysishub.org/articles> a foaf:Document ;
    rdfs:label "Catalysis Data Infrastructure thematic portal - publications"^^xsd:string .

<http://cdi.ukcatalysishub.org/datasets> a foaf:Document ;
    rdfs:label "Catalysis Data Infrastructure thematic portal - data objects"^^xsd:string .

<http://data-conversion.psdi.ac.uk/> a rdfs:Resource ;
    rdfs:label "PSDI Data Conversion Service"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/1f6c74df-a512-462e-99aa-8dcbaa98972a> a skos:Concept ;
    skos:prefLabel "databases"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/3d76a7f4-5a16-411e-ae44-7b712d5222ee> a skos:Concept ;
    skos:prefLabel "natural sciences"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/40c0f173-baa3-48a3-9fe6-d6e8fb366a00> a skos:ConceptScheme ;
    rdfs:label "EuroSciVoc"^^xsd:string ;
    dcterms:title "EuroSciVoc"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/64605fff-1946-4fd4-b021-e2e83b71dcac> a skos:Concept ;
    skos:prefLabel "engineering and technology"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/b078d965-cd9f-438b-888e-a86a2137ca10> a skos:Concept ;
    skos:prefLabel "data science"^^xsd:string .

<http://docs.mdanalysis.org/1.1.1/documentation_pages/topology/init.html> a dcterms:Standard ;
    rdfs:label "all simulation topology and trajectory file formats that can be read by MDAnalysis"^^xsd:string .

<http://doi.org/10.1063/1.5024450> a rdfs:Resource ;
    rdfs:label "Computational prediction of muon stopping sites using ab initio random structure searching"^^xsd:string .

<http://doi.org/10.6028/NBS.NSRDS.36> a foaf:Agent ;
    foaf:name "National Institute of Standards and Technology"^^xsd:string .

<http://dx.doi.org/10.5281/zenodo.15295742> a foaf:Document ;
    rdfs:label "Making ESI Machine-Readable Case Study"^^xsd:string .

<http://ghcr.io/psdi-uk/crystallm-pi:latest> a foaf:Document ;
    rdfs:label "CrystaLLM-pi Docker registry location"^^xsd:string .

<http://github.com/CCP-NC/magresview-2/archive/refs/heads/gh-pages.zip> a rdfs:Resource ;
    rdfs:label "magresview github download url"^^xsd:string .

<http://github.com/CCP-NC/soprano> a foaf:Document ;
    rdfs:label "soprano github repository"^^xsd:string .

<http://github.com/CCP-NC/soprano/> a rdfs:Resource ;
    rdfs:label "soprano github repository"^^xsd:string .

<http://github.com/libAtoms/abcd> a foaf:Document ;
    rdfs:label "abcd github repository"^^xsd:string .

<http://github.com/libAtoms/abcd/> a rdfs:Resource ;
    rdfs:label "abcd github repository"^^xsd:string .

<http://github.com/stfc/janus-tutorials> a foaf:Document ;
    rdfs:label "janus-tutorials github repository"^^xsd:string .

<http://libatoms.github.io/abcd/> a rdfs:Resource ;
    rdfs:label "abcd's documentation"^^xsd:string .

<http://materialsgalaxy.stfc.ac.uk/> a rdfs:Resource ;
    rdfs:label "Materials Galaxy homepage"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/data/31dcd324-1574-4eeb-ba17-e8c2e9b4e0f2> a dcat:Dataset ;
    rdfs:label "psdi_physical_chemistry_properties_data"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/PSDI-UK/psdi-datasets/blob/main/README.md>,
        <https://zenodo.org/records/15656342> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/dataCollectionsForChemicalModelling-r.svg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:accrualPeriodicity <http://purl.org/cld/freq/irregular> ;
    dcterms:bibliographicCitation "Please cite: Jeremy G. Frey, Samantha Pearman-Kanza, Joshua Cheung, Joanna Grundy and Matthew Partridge. Physical Chemistry Properties Data Collection. Online. 20 October 2024. Available from: https://resources.psdi.ac.uk/data/31dcd324-1574-4eeb-ba17-e8c2e9b4e0f2. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-5280-8309>,
        <http://orcid.org/0000-0002-4831-9489>,
        <http://orcid.org/0000-0003-0842-4302>,
        <http://orcid.org/0000-0003-2583-5680>,
        <http://orcid.org/0009-0003-9952-3468> ;
    dcterms:description "This collection of datasets focuses on solubility-related information, including boiling points, Henry's law constants, LogS, melting points, and mole fractions. The Physical Chemistry Properties Data Collection provides carefully curated and standardized data on key chemical properties, empowering researchers to effectively model, analyze, and drive innovation in the field of physical chemistry. This dataset collection is available for download from a Github repository as zipped csv files."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/31dcd324-1574-4eeb-ba17-e8c2e9b4e0f2"^^xsd:string ;
    dcterms:issued "2024-10-20T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Physical Chemistry Properties Data Collection"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/9f96b42e-bd4f-4c75-aabe-a154789d07c2> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/d9b4f050-69bb-467a-bc6c-c58bc0f25204> ;
    dcat:keyword "LogS"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "boiling points"^^xsd:string,
        "henrys law constants"^^xsd:string,
        "melting points"^^xsd:string,
        "mole fractions"^^xsd:string,
        "solubility"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/psdi-datasets/tree/main/Data_Collection_DataSets> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/57ae94b9-b0e2-4066-b910-3b58c015c17e>,
        <http://data.europa.eu/8mn/euroscivoc/995f4448-d135-4ba0-925f-e7afa18a0d0e> ;
    prov:qualifiedAttribution [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <http://doi.org/10.1038/s41597-022-01154-3> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <http://doi.org/10.5194/acp-23-10901-2023> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <http://doi.org/10.1021/ci034243x> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <http://iupac.org/what-we-do/databases/solubility-data-series/> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <http://doi.org/10.1021/ci020280x> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <http://www.aatbio.com/data-sets/boiling-point-bp-and-melting-point-mp-reference-table/> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <http://www.ddbst.com/ddb-vle.html> ] .

<http://metadata.psdi.ac.uk/psdi-dcat/data/a7c82670-d2e2-46c6-920a-74294289aa34> a dcat:Dataset ;
    rdfs:label "psdi_cmc_data"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/PSDI-UK/psdi-datasets/blob/main/README.md> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/dataCollectionsForChemicalModelling-r.svg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:accrualPeriodicity <http://purl.org/cld/freq/irregular> ;
    dcterms:bibliographicCitation "Please cite: Jeremy G. Frey, Samantha Pearman-Kanza, Samuel Munday and Thomas Allam. Critical Micelle Concentration (CMC) Data Collection. Online. 20 October 2024. Available from: https://resources.psdi.ac.uk/data/a7c82670-d2e2-46c6-920a-74294289aa34. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-5404-6934>,
        <http://orcid.org/0000-0002-4831-9489>,
        <http://orcid.org/0000-0003-0842-4302>,
        <http://orcid.org/0009-0009-9897-333X> ;
    dcterms:description "This dataset is derived from the National Institute of Standards and Technology (NIST) publication, \"Critical Micelle Concentrations of Aqueous Surfactant Systems\" (http://doi.org/10.6028/NBS.NSRDS.36). The data was extracted using the AI-driven Data Revival service (http://www.data-revival.com/), then manually enhanced by adding SMILES strings, and finally reprocessed by Data Revival to be fully converted into a machine-readable format for improved accessibility and interoperability."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/a7c82670-d2e2-46c6-920a-74294289aa34"^^xsd:string ;
    dcterms:issued "2024-10-20T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Critical Micelle Concentration (CMC) Data Collection"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/5e1d3fcf-5131-44d2-bd44-513cdb84a63c> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/d9b4f050-69bb-467a-bc6c-c58bc0f25204> ;
    dcat:keyword "PSDI-pathfinder"^^xsd:string,
        "critical micelle concentration"^^xsd:string,
        "electronic supplementary information"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/psdi-datasets/blob/main/CMC%20dataset.zip> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/57ae94b9-b0e2-4066-b910-3b58c015c17e>,
        <http://data.europa.eu/8mn/euroscivoc/995f4448-d135-4ba0-925f-e7afa18a0d0e>,
        <http://data.europa.eu/8mn/euroscivoc/bce870dd-43f3-4656-8866-d76b0d71f5b8> ;
    prov:qualifiedAttribution [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_owner> ;
            prov:agent <http://doi.org/10.6028/NBS.NSRDS.36> ] .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-aflow-aflow> a dcat:Dataset ;
    rdfs:label "AFLOW"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://aflow.org>,
        <https://aflow.org/API/optimade/> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: AFLOW. Online. Available from: https://resources.psdi.ac.uk/data/optimade-aflow-aflow. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: Automatic FLOW (AFLOW) database for computational materials science. Description of dataset: The AFLOW OPTIMADE endpoint"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-aflow-aflow"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:title "AFLOW"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-aflow-aflow-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=aflow.aflow> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-alexandria-alexandria-pbe> a dcat:Dataset ;
    rdfs:label "alexandria"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://alexandria.icams.rub.de>,
        <https://alexandria.icams.rub.de/pbe> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Alexandria: alexandria-pbe. Online. Available from: https://resources.psdi.ac.uk/data/optimade-alexandria-alexandria-pbe. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A collection of databases from the group of Prof Miguel A. L. Marques at Ruhr University Bochum. Description of dataset: A dataset of 2.5m+ stable and metastable materials calculated with the PBE functional"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-alexandria-alexandria-pbe"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:title "Alexandria: alexandria-pbe"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-alexandria-alexandria-pbe-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=alexandria.alexandria-pbe> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-alexandria-alexandria-pbesol> a dcat:Dataset ;
    rdfs:label "alexandria"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://alexandria.icams.rub.de>,
        <https://alexandria.icams.rub.de/pbesol> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Alexandria: alexandria-pbesol. Online. Available from: https://resources.psdi.ac.uk/data/optimade-alexandria-alexandria-pbesol. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A collection of databases from the group of Prof Miguel A. L. Marques at Ruhr University Bochum. Description of dataset: A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-alexandria-alexandria-pbesol"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:title "Alexandria: alexandria-pbesol"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-alexandria-alexandria-pbesol-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=alexandria.alexandria-pbesol> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-cod-cod> a dcat:Dataset ;
    rdfs:label "Crystallography Open Database"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://www.crystallography.net/cod>,
        <https://www.crystallography.net/cod/optimade> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Crystallography Open Database. Online. Available from: https://resources.psdi.ac.uk/data/optimade-cod-cod. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-cod-cod"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC0-1.0.html> ;
    dcterms:title "Crystallography Open Database"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-cod-cod-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=cod.cod> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-matterverse-matterverse> a dcat:Dataset ;
    rdfs:label "Matterverse"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://matterverse.ai>,
        <https://optimade.matterverse.ai> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Matterverse. Online. Available from: https://resources.psdi.ac.uk/data/optimade-matterverse-matterverse. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Database of machine learning property predictions for over 31 million hypothetical materials and materials in the Materials Project."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-matterverse-matterverse"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:title "Matterverse"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-matterverse-matterverse-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=matterverse.matterverse> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-2dtopo> a dcat:Dataset ;
    rdfs:label "2D topological insulators"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/2dtopo>,
        <https://www.materialscloud.org/discover/2dtopo> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: 2D topological insulators. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-2dtopo. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Quantum spin Hall insulator (QSHI) candidates through DFT band structure calculations."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-2dtopo"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: 2D topological insulators"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-2dtopo-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.2dtopo> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-autowannier> a dcat:Dataset ;
    rdfs:label "Automated high-throughput Wannierisation"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/autowannier>,
        <https://www.materialscloud.org/explore/autowannier> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: Automated high-throughput Wannierisation. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-autowannier. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Validation results of an automated protocol for generating maximally-localized Wannier functions in a high-throughput framework."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-autowannier"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: Automated high-throughput Wannierisation"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-autowannier-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.autowannier> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-curated-cofs> a dcat:Dataset ;
    rdfs:label "CURATED covalent organic frameworks database"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/curated-cofs>,
        <https://www.materialscloud.org/discover/curated-cofs> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: CURATED covalent organic frameworks database. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-curated-cofs. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Database of experimentally reported Covalent-Organic Frameworks (COFs), provided with DFT-optimized geometry and DDEC partial charges for molecular simulations."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-curated-cofs"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: CURATED covalent organic frameworks database"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-curated-cofs-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.curated-cofs> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-mc2d> a dcat:Dataset ;
    rdfs:label "MC2D - Materials Cloud two-dimensional crystals database"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/mc2d>,
        <https://www.materialscloud.org/discover/mc2d> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: MC2D - Materials Cloud two-dimensional crystals database. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-mc2d. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Two-dimensional (2D) materials from high-throughput computational exfoliation of experimentally known compounds."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-mc2d"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: MC2D - Materials Cloud two-dimensional crystals database"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-mc2d-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.mc2d> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-mc3d-pbe-v1> a dcat:Dataset ;
    rdfs:label "MC3D (PBE-v1) - Materials Cloud 3D Structures Database"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/mc3d-pbe-v1>,
        <https://www.materialscloud.org/discover/mc3d> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: MC3D (PBE-v1) - Materials Cloud 3D Structures Database. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-mc3d-pbe-v1. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-mc3d-pbe-v1"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: MC3D (PBE-v1) - Materials Cloud 3D Structures Database"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-mc3d-pbe-v1-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.mc3d-pbe-v1> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-mc3d-pbesol-v1> a dcat:Dataset ;
    rdfs:label "MC3D (PBEsol-v1) - Materials Cloud 3D Structures Database"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/mc3d-pbesol-v1>,
        <https://www.materialscloud.org/discover/mc3d> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: MC3D (PBEsol-v1) - Materials Cloud 3D Structures Database. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-mc3d-pbesol-v1. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-mc3d-pbesol-v1"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: MC3D (PBEsol-v1) - Materials Cloud 3D Structures Database"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-mc3d-pbesol-v1-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.mc3d-pbesol-v1> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-mc3d-pbesol-v2> a dcat:Dataset ;
    rdfs:label "MC3D (PBEsol-v2) - Materials Cloud 3D Structures Database"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/mc3d-pbesol-v2>,
        <https://www.materialscloud.org/discover/mc3d> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: MC3D (PBEsol-v2) - Materials Cloud 3D Structures Database. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-mc3d-pbesol-v2. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-mc3d-pbesol-v2"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: MC3D (PBEsol-v2) - Materials Cloud 3D Structures Database"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-mc3d-pbesol-v2-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.mc3d-pbesol-v2> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-pyrene-mofs> a dcat:Dataset ;
    rdfs:label "Pyrene-based metal organic frameworks"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/pyrene-mofs>,
        <https://www.materialscloud.org/discover/pyrene-mofs> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: Pyrene-based metal organic frameworks. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-pyrene-mofs. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Pyrene Metal Organic Frameworks (MOFs)."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-pyrene-mofs"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: Pyrene-based metal organic frameworks"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-pyrene-mofs-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.pyrene-mofs> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-stoceriaitf> a dcat:Dataset ;
    rdfs:label "SrTiO3-CeO2 interfaces"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/stoceriaitf>,
        <https://www.materialscloud.org/explore/stoceriaitf> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: SrTiO3-CeO2 interfaces. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-stoceriaitf. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Refining random structure searching results of SrTiO3-CeO2 interfaces, and exploring how it can affect ionic conduction. Candidate structures of the DFT validation calculations."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-stoceriaitf"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: SrTiO3-CeO2 interfaces"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-stoceriaitf-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.stoceriaitf> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-tin-antimony-sulfoiodide> a dcat:Dataset ;
    rdfs:label "Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialscloud.org/main/tin-antimony-sulfoiodide>,
        <https://www.materialscloud.org/explore/tin-antimony-sulfoiodide> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Cloud: Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mcloud-tin-antimony-sulfoiodide. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A platform for Open Science built for seamless sharing of resources in computational materials science. Description of dataset: Structural, dynamic and electronic characterisation of a novel mixed-metal chalcohalide revealing hidden symmetry breaking and spontaneous polarisation."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mcloud-tin-antimony-sulfoiodide"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:title "Materials Cloud: Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mcloud-tin-antimony-sulfoiodide-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.tin-antimony-sulfoiodide> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mp-mp> a dcat:Dataset ;
    rdfs:label "The Materials Project"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://optimade.materialsproject.org>,
        <https://www.materialsproject.org> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: The Materials Project. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mp-mp. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: An open database of computed materials properties to accelerate materials discovery and design. Description of dataset: The Materials Project OPTIMADE endpoint"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mp-mp"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:title "The Materials Project"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mp-mp-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mp.mp> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mpdd-mpdd> a dcat:Dataset ;
    rdfs:label "Material-Property-Descriptor Database"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <http://mpddoptimade.phaseslab.org>,
        <https://phaseslab.com/mpdd> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Material-Property-Descriptor Database. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mpdd-mpdd. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Material-Property-Descriptor Database (MPDD) of atomic structures. Optimized for the high-throughput deployment of material featurizers and ML models. Maintained by Phases Research Lab (phaseslab.org) at The Pennsylvania State University"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mpdd-mpdd"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-NC-SA-4.0.html> ;
    dcterms:title "Material-Property-Descriptor Database"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mpdd-mpdd-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mpdd.mpdd> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mpds-mpds> a dcat:Dataset ;
    rdfs:label "Materials Platform for Data Science"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://api.mpds.io>,
        <https://mpds.io> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Materials Platform for Data Science. Online. Available from: https://resources.psdi.ac.uk/data/optimade-mpds-mpds. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "A highly curated Pauling File dataset based on ~0.5M publications and backing up Springer Materials, ICDD PDF, ASM APD, MedeA, Pearson Crystal Data, AtomWork Advanced, etc."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-mpds-mpds"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:title "Materials Platform for Data Science"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-mpds-mpds-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=mpds.mpds> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-nmd-nmd> a dcat:Dataset ;
    rdfs:label "novel materials discovery (NOMAD)"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://nomad-lab.eu>,
        <https://nomad-lab.eu/prod/v1/optimade/> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: novel materials discovery (NOMAD). Online. Available from: https://resources.psdi.ac.uk/data/optimade-nmd-nmd. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "A FAIR data sharing platform for materials science data"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-nmd-nmd"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:title "novel materials discovery (NOMAD)"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-nmd-nmd-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=nmd.nmd> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-odbx-gnome> a dcat:Dataset ;
    rdfs:label "Google DeepMind's Gnome Dataset"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/ml-evs/optimade-gnome>,
        <https://optimade-gnome.odbx.science> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: open database of xtals: Google DeepMind's Gnome Dataset. Online. Available from: https://resources.psdi.ac.uk/data/optimade-odbx-gnome. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A public database of crystal structures mostly derived from ab initio structure prediction from the group of Dr Andrew Morris at the University of Birmingham https://ajm143.github.io. Description of dataset: An OPTIMADE API for the recent dataset released by Google DeepMind containing 340k new on-hull materials, according to PBE."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-odbx-gnome"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-NC-4.0.html> ;
    dcterms:title "open database of xtals: Google DeepMind's Gnome Dataset"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-odbx-gnome-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=odbx.gnome> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-odbx-odbx_main> a dcat:Dataset ;
    rdfs:label "odbx"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://odbx.science>,
        <https://optimade.odbx.science> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: open database of xtals: odbx. Online. Available from: https://resources.psdi.ac.uk/data/optimade-odbx-odbx_main. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A public database of crystal structures mostly derived from ab initio structure prediction from the group of Dr Andrew Morris at the University of Birmingham https://ajm143.github.io. Description of dataset: The Open Database of Xtals is run by the group of Dr Andrew Morris at the universities of Birmingham and Cambridge and is constructed using the matador library."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-odbx-odbx_main"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:title "open database of xtals: odbx"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-odbx-odbx_main-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=odbx.odbx_main> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-odbx-odbx_misc> a dcat:Dataset ;
    rdfs:label "Miscellaneous Materials Discovery Data"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/ml-evs/optimade-misc-datasets>,
        <https://optimade-misc.odbx.science> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: open database of xtals: Miscellaneous Materials Discovery Data. Online. Available from: https://resources.psdi.ac.uk/data/optimade-odbx-odbx_misc. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: A public database of crystal structures mostly derived from ab initio structure prediction from the group of Dr Andrew Morris at the University of Birmingham https://ajm143.github.io. Description of dataset: Miscellaneous Materials Discovery Datasets, hosted as an OPTIMADE API (temporarily)."^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-odbx-odbx_misc"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html>,
        <https://spdx.org/licenses/MIT.html> ;
    dcterms:title "open database of xtals: Miscellaneous Materials Discovery Data"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-odbx-odbx_misc-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=odbx.odbx_misc> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-omdb-omdb_production> a dcat:Dataset ;
    rdfs:label "Open Materials Database (omdb) production database"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <http://openmaterialsdb.se>,
        <http://optimade.openmaterialsdb.se> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Open Materials Database: Open Materials Database (omdb) production database. Online. Available from: https://resources.psdi.ac.uk/data/optimade-omdb-omdb_production. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: The Open Materials Database (omdb) is a database of materials properties maintained by the developers of the High-Throughput Toolkit (httk). It enables easy access to useful materials data, in particular via programmatic interaction using this toolkit. Description of dataset: This is the main production version of the Open Materials Database"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-omdb-omdb_production"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:title "Open Materials Database: Open Materials Database (omdb) production database"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-omdb-omdb_production-i> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> ;
    dcat:keyword "OPTIMADE"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance?db=omdb.omdb_production> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> .

<http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-oqmd-oqmd> a dcat:Dataset ;
    rdfs:label "The OQMD"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <https://oqmd.org>,
        <https://oqmd.org/optimade/> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: The Open Quantum Materials Database (OQMD): The OQMD. Online. Available from: https://resources.psdi.ac.uk/data/optimade-oqmd-oqmd. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "Description of provider: The OQMD is a database of DFT calculated thermodynamic and structural properties of materials. Description of dataset: The Open Quantum Materials Database endpoint"^^xsd:string ;
    dcterms:identifier "psdiDcat:data/optimade-oqmd-oqmd"^^xsd:string ;
    dcterms:isPartOf <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:title "The Open Quantum Materials Database (OQMD): The OQMD"^^xsd:string ;
    dcterms:type dcmitype:Dataset ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/optimade-oqmd-oqmd-i> ;
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    dcterms:bibliographicCitation "Please cite: Cerys Willoughby and Aileen Day. Metadata Guidance. Online. Physical Sciences Data Infrastructure (PSDI), 01 January 2025. Available from: https://resources.psdi.ac.uk/guidance/5332f286-8062-410e-a071-2dbe86cf8317. [accessed YYYY-MM-DD]."^^xsd:string ;
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    dcterms:title "PXRD-conditioned CrystaLLM-pi Web Application (AI-driven Prediction of Crystal Structure)"^^xsd:string ;
    dcterms:type dcmitype:Service ;
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    dcterms:title "Web Access to DETHERM (Thermophysical Property Data)"^^xsd:string ;
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    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
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        "thermodynamic properties"^^xsd:string,
        "thermophysical properties"^^xsd:string,
        "transport properties"^^xsd:string,
        "vapor pressure"^^xsd:string ;
    dcat:landingPage <https://detherm.psdi.ac.uk> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/0fce4b31-70e0-42f1-b844-5f7f0ce74914>,
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<http://metadata.psdi.ac.uk/psdi-dcat/service/65c2df45-5a3a-4796-8cbc-9922ee5d2a6a> a dcat:DataService ;
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    dcterms:creator <http://orcid.org/0000-0003-2777-5167>,
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    dcterms:identifier "psdiDcat:service/65c2df45-5a3a-4796-8cbc-9922ee5d2a6a"^^xsd:string ;
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    dcat:landingPage <http://materialsgalaxy.stfc.ac.uk> ;
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<http://metadata.psdi.ac.uk/psdi-dcat/service/66d10e20-66ea-49a7-a29a-be94cd2be77b> a dcat:DataService ;
    rdfs:label "Galaxy API"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
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    dcterms:bibliographicCitation "Please cite: Leandro Liborio, Patrick Austin and Subindev Devadasan. Galaxy API. Online. Version 1.4.0. 20 February 2024. Available from: https://resources.psdi.ac.uk/service/66d10e20-66ea-49a7-a29a-be94cd2be77b. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0003-2777-5167>,
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    dcterms:description "Galaxy is an open-source scientific workflow system designed to make research more accessible, reproducible and transparent. Galaxy manages the software tools and data associated with post-processing of large scale experimental and simulation data performed at national facilities. The Galaxy API enables users to programmatic access to the Galaxy platform enabling users to automate tasks and carry out more complex actions than are possible using the web interface. More information about how to use the Galaxy API and the available endpoints by following the link to the documentation."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/66d10e20-66ea-49a7-a29a-be94cd2be77b"^^xsd:string ;
    dcterms:issued "2024-02-20T00:00:00+00:00"^^xsd:dateTime ;
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    dcterms:license <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Galaxy API"^^xsd:string ;
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    dcat:contactPoint <mailto:galaxy.support@stfc365.onmicrosoft.com/>,
        <mailto:support@psdi.ac.uk/> ;
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<http://metadata.psdi.ac.uk/psdi-dcat/service/7b208979-1ac8-48b4-9ebc-a43581a10926> a dcat:DataService ;
    rdfs:label "PSDI Glorius Plot Generator"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
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        <https://orcid.org/0009-0002-4762-5852> ;
    dcterms:description "This service enables users to visualise the sensitivity of a given chemical transformation to user-defined reaction conditions, using a Glorius plot."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/7b208979-1ac8-48b4-9ebc-a43581a10926"^^xsd:string ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/Apache-2.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Glorius Plot Generator"^^xsd:string ;
    dcterms:type dcmitype:Service ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:endpointURL <https://organic-toolkit.psdi.ac.uk/glorius-plot> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/cdc51239-2a31-43f4-8207-a9eed84b24c2> ;
    dcat:keyword "Glorius plot"^^xsd:string,
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    dcat:theme <http://data.europa.eu/8mn/euroscivoc/2d07f15f-2b3a-45d7-a246-411d3a061f15> ;
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<http://metadata.psdi.ac.uk/psdi-dcat/service/8334f94b-1c6e-4034-a5ab-71c6df375cba> a dcat:DataService ;
    rdfs:label "PSDI Data Conversion Service"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:furtherInformation <https://data-conversion.psdi.ac.uk/documentation.htm> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/dataConversion-r.svg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Raymond Whorley, Samantha Pearman-Kanza, Jeremy G. Frey, Donald Cruickshank, Bryan Gillis and Samuel Hyder. PSDI Data Conversion Service. Online. 31 March 2025. Available from: https://resources.psdi.ac.uk/service/8334f94b-1c6e-4034-a5ab-71c6df375cba. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-0777-0855>,
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    dcterms:description "The PSDI Data Conversion Service is your one stop shop for file format conversion. This online service enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. Users can explore possible conversions, identify compatible formats for their data, and access details about the available converters that have been tested and ranked using comprehensive quality measures. While many conversions can be handled directly through the service, users will be guided to external tools for conversions not supported within the platform."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/8334f94b-1c6e-4034-a5ab-71c6df375cba"^^xsd:string ;
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    dcterms:title "PSDI Data Conversion Service"^^xsd:string ;
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    dcat:keyword "Data Conversion"^^xsd:string,
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<http://metadata.psdi.ac.uk/psdi-dcat/service/d520fdb5-ebae-4746-80dd-59c5231cee11> a dcat:DataService ;
    rdfs:label "ELN Finder"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
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    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Samantha Pearman-Kanza, Jeremy G. Frey, Cerys Willoughby, Donald Cruickshank and Louise Saul. ELN Finder. Online. 10 February 2023. Available from: https://resources.psdi.ac.uk/service/d520fdb5-ebae-4746-80dd-59c5231cee11. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-0777-0855>,
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    dcterms:description "ELNFinder, a resource actively supported by PSDI, assists researchers and staff from research institutions to select the most suitable Electronic Lab Notebook (ELN) software for their needs. Users can easily filter the extensive list of ELNs by key criteria such as import/export capabilities, search functionality, delivery model, data storage, and pricing options. The filters are grouped into useful categories: General, Usability, Core Functions (used for daily work), Extended Functions (used for daily work), Compliance with Legal Requirements, and Integration into Research Data Management (RDM) and IT environments. Users can use these filters to generate a list of ELNs that match their specific requirements."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/d520fdb5-ebae-4746-80dd-59c5231cee11"^^xsd:string ;
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    dcterms:type dcmitype:Service ;
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        "FAIR Data"^^xsd:string,
        "Metadata"^^xsd:string,
        "Notebooking"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "Process Recording"^^xsd:string,
        "Research Data Management"^^xsd:string,
        "digital-notebook"^^xsd:string,
        "electronic-laboratory-notebook"^^xsd:string,
        "eln"^^xsd:string,
        "notebook"^^xsd:string ;
    dcat:landingPage <https://eln-finder.ulb.tu-darmstadt.de/home> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c>,
        <http://data.europa.eu/8mn/euroscivoc/995f4448-d135-4ba0-925f-e7afa18a0d0e>,
        <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> .

<http://metadata.psdi.ac.uk/psdi-dcat/service/d9556f5e-9a66-4ae6-ab20-d2235957c22b> a dcat:DataService ;
    rdfs:label "Web Access to Inorganic Crystal Structure Database (ICSD Web)"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:furtherInformation <https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/psdi-resources/data-sources/subscribed/icsd/>,
        <https://icsd.products.fiz-karlsruhe.de/en/about/about-icsd>,
        <https://icsd.products.fiz-karlsruhe.de/en/products/icsd-products#icsd+web> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdiSubscribedResources-d-icsd.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_16ec> ;
    dcterms:bibliographicCitation """The most recent publication:
Zagorac, D., Muller, H., Ruehl, S., Zagorac, J. & Rehme, S., J. Appl. Cryst. 52 (2019), 918-925; DOI: 10.1107/S160057671900997X                                                                                                                                                                                                                                                                                                                                        
Original publication:
Bergerhoff, G. & Brown, I.D. in "Crystallographic Databases", F.H. Allen et al. (Hrsg.) Chester, International Union of Crystallography, (1987)."""^^xsd:string ;
    dcterms:creator <https://ror.org/0387prb75/> ;
    dcterms:description "The Inorganic Crystal Structure Database (ICSD), maintained by FIZ Karlsruhe, is the world's largest collection of fully identified inorganic crystal structures, containing more than 325,000 entries. It includes experimentally determined inorganic and organometallic structures as well as theoretically calculated inorganic structures, and also provides simulated powder diffraction data. Each record contains rich structural information, including unit cell parameters, space group, full atomic coordinates, site occupation factors, Wyckoff positions, molecular and ANX formulas, molecular weight, and mineral group. Access to ICSD through PSDI is available to authenticated users within the UK academic community. The search interface provides a set of tools designed to support efficient discovery and analysis of crystal structure data. Its capabilities include an intuitive search environment, extensive structure type classifications that can be queried using descriptive parameters, and structure standardisation features that make comparison across entries straightforward. Users can explore structures through advanced visualisation and analysis tools, generate and manipulate simulated powder diffraction patterns, and manage queries through a simple but flexible interface. Direct links to the original literature are also provided via an OpenURL server."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/d9556f5e-9a66-4ae6-ab20-d2235957c22b"^^xsd:string ;
    dcterms:issued "2019-07-01T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://www.fiz-karlsruhe.de/sites/default/files/ICSD/documents/terms/ICSD_AGB_E_2021.pdf> ;
    dcterms:modified "2026-04-13T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <https://ror.org/0387prb75/> ;
    dcterms:title "Web Access to Inorganic Crystal Structure Database (ICSD Web)"^^xsd:string ;
    dcterms:type dcmitype:Service ;
    adms:status <http://purl.org/adms/status/Completed> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:endpointURL <https://icsd-web.psdi.ac.uk> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/1c4e7833-32a5-45ce-8c89-b5678de085a5> ;
    dcat:keyword "PSDS"^^xsd:string,
        "Physical Sciences Data-Science Service"^^xsd:string,
        "crystal structure"^^xsd:string,
        "crystalline structure"^^xsd:string,
        "experimental data"^^xsd:string,
        "inorganic crystal"^^xsd:string,
        "organometallic crystal"^^xsd:string,
        "theoretical data"^^xsd:string ;
    dcat:landingPage <https://icsd-web.psdi.ac.uk> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe>,
        <http://data.europa.eu/8mn/euroscivoc/9e5be1eb-bf25-4136-a4e5-2c68aa7cd80a>,
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    prov:qualifiedAttribution [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_originator> ;
            prov:agent <https://orcid.org/0000-0002-6267-2692> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_originator> ;
            prov:agent <https://www.webofscience.com/wos/author/record/ENO-4093-2022> ] .

<http://metadata.psdi.ac.uk/psdi-dcat/service/ef31fc5e-7f42-44af-b248-0fd6c871d77f> a dcat:DataService ;
    rdfs:label "Flow Battery Experimental Data Dashboard"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://dx.doi.org/10.1039/D5EE07103H> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/flowBattery-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Josh Bailey and Hugh O'Connor. Flow Battery Experimental Data Dashboard. Online. 24 March 2026. Available from: https://resources.psdi.ac.uk/service/ef31fc5e-7f42-44af-b248-0fd6c871d77f. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <https://orcid.org/0000-0003-2397-6690>,
        <https://orcid.org/0000-0003-2437-7534> ;
    dcterms:description """The Flow Battery Experimental Data Dashboard is an online, open-access data visualisation tool that can be used to display one or multiple datasets from multi-institution flow battery reproducibility studies. 
These studies bring together several of the world's leading research groups, national laboratories, and industrial partners to understand how experimental practices influence the repeatability, replicability, and reproducibility of flow battery electrochemical testing.
Data visualisation tools such as this allow researchers to view their own data in context, comparing the performance of their own cells with those of the broader community. It also enables community-driven data analysis by providing a simple tool for inspecting variability across different electrochemical techniques, participating institutions and experimental repeats. The inclusion of both electrochemical data and the corresponding metadata (experimental practices, equipment choices, procedural decisions) provides insight into the sources of error across datasets, whilst also providing a broad understanding of the degree of variability across different flow battery set-ups. 
At present, the dashboard is populated with data and metadata gathered through the multi-institution "Phase 2" studies conducted across 2025/26, with contributions from over approximately 40 participants worldwide. The resource is openly accessible for browsing, allowing the broader community to explore repeatability, replicability and reproducibility in laboratory flow battery testing."""^^xsd:string ;
    dcterms:identifier "psdiDcat:service/ef31fc5e-7f42-44af-b248-0fd6c871d77f"^^xsd:string ;
    dcterms:issued "2026-03-24T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:modified "2026-03-24T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Flow Battery Experimental Data Dashboard"^^xsd:string ;
    dcterms:type dcmitype:Service ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:endpointURL <https://www.flowbatterydata.org/> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/74250c87-eac4-4f18-b6ee-71b98c2df0c0> ;
    dcat:keyword "PSDI-funding-call-FC1-2025"^^xsd:string,
        "electrochemical testing"^^xsd:string,
        "electrochemistry"^^xsd:string,
        "flow battery"^^xsd:string,
        "reproducibility"^^xsd:string ;
    dcat:landingPage <https://www.flowbatterydata.org> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/2322520f-4e32-45e3-8f8b-bedc5ab4ba9b> ;
    prov:qualifiedAttribution [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_collaborator> ;
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<http://metadata.psdi.ac.uk/psdi-dcat/service/f350b410-23d2-4c25-9a7d-51d7d0263537> a dcat:DataService ;
    rdfs:label "PSDI Data Revival Service"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/dataRevival-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_16ec> ;
    dcterms:bibliographicCitation "Please cite: Samuel Munday, Samantha Pearman-Kanza, Jeremy G. Frey, Ashley Unitt, Louis McLean, Daniel Cancado, Yuehua Yin and Cheryl Hardy. PSDI Data Revival Service. Online. Available from: https://resources.psdi.ac.uk/service/f350b410-23d2-4c25-9a7d-51d7d0263537. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-5404-6934>,
        <http://orcid.org/0000-0002-4831-9489>,
        <http://orcid.org/0000-0003-0842-4302>,
        <http://orcid.org/0009-0004-2240-0109>,
        <http://orcid.org/0009-0005-1180-1326>,
        <http://orcid.org/0009-0005-7585-3432>,
        <http://orcid.org/0009-0006-2746-7104>,
        <http://orcid.org/0009-0007-0037-0035> ;
    dcterms:description "The majority of laboratories and research groups have stacks of paper notebooks filled with valuable data that is difficult and time-consuming to access and use. Data Revival is an AI-driven service that can seamlessly convert your handwritten lab book pages into machine-readable data, unlocking the potential of your chemistry data. Operating with a high degree of accuracy, Data Revival creates relational links across your chemical data and enables users to run semantic searches across potentially millions of data points, including complex chemical structures. PSDI offers users the chance to experience Data Revival's capabilities firsthand."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/f350b410-23d2-4c25-9a7d-51d7d0263537"^^xsd:string ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Data Revival Service"^^xsd:string ;
    dcterms:type dcmitype:Service ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:contact@data-revival.com/> ;
    dcat:endpointURL <http://www.data-revival.com/> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/1d0c399d-2fc8-4b10-abcd-cd17ef0bcb8d> ;
    dcat:keyword "Artificial Intelligence"^^xsd:string,
        "Chemical Information"^^xsd:string,
        "Data"^^xsd:string,
        "Data Retrieval"^^xsd:string,
        "Handwritten Notes"^^xsd:string,
        "Lab Notebooks"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string ;
    dcat:landingPage <http://www.data-revival.com> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c>,
        <http://data.europa.eu/8mn/euroscivoc/bce870dd-43f3-4656-8866-d76b0d71f5b8> ;
    prov:qualifiedAttribution [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <http://labs.futureworlds.com/data-revival/> ] .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/099911e7-a350-44b7-8add-2cba64beb8d8> a psdiDcatExt:Tool ;
    rdfs:label "Metadise Container (Docker format)"^^xsd:string ;
    psdiDcatExt:deliveryFormat <https://www.iana.org/assignments/media-types/application/vnd.docker.distribution.manifest.v2+json> ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:downloadURL <https://ghcr.io/psdi-uk/metadise-container/metadise> ;
    psdiDcatExt:furtherInformation <https://github.com/PSDI-UK/metadise-container/blob/main/README.md> ;
    psdiDcatExt:installCommand "docker pull ghcr.io/psdi-uk/metadise-container/metadise:latest"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/containerImageRegistry-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Fortran; Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/PSDI-UK/metadise-container> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Tom Underwood and Stephen C. Parker. Metadise Container (Docker format). Online. Version 0.0.5. 22 April 2025. Available from: https://resources.psdi.ac.uk/tool/099911e7-a350-44b7-8add-2cba64beb8d8. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-6431-0612>,
        <https://orcid.org/0000-0003-3804-0975> ;
    dcterms:description "This container image enables users to run the computational chemistry program Metadise on their own computing infrastructure using Docker. Metadise stands for 'Minimum Energy Technique Applied to Dislocation, Interface and Surface Energies'. The program has multiple uses. For instance it can be used to model dislocations, surfaces and grain boundaries at the atomic scale using force fields; and it can be used to create input files for other computational chemistry programs. This container image enables users to use Metadise directly with Metadise input files, removing the need to manually compile Metadise from its source code."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/099911e7-a350-44b7-8add-2cba64beb8d8"^^xsd:string ;
    dcterms:issued "2025-04-22T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/0BSD.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Metadise Container (Docker format)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/PSDI-UK/metadise-container/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91> ;
    dcat:keyword "computer simulation"^^xsd:string,
        "container"^^xsd:string,
        "container image"^^xsd:string,
        "defect"^^xsd:string,
        "dislocation"^^xsd:string,
        "docker"^^xsd:string,
        "energy minimization"^^xsd:string,
        "force field"^^xsd:string,
        "grain boundary"^^xsd:string,
        "molecular simulation"^^xsd:string,
        "solids"^^xsd:string,
        "surface"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/metadise-container> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1> ;
    dcat:version "0.0.5"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/1839c691-c787-4d32-9fc3-e9c220902e93> a psdiDcatExt:Tool ;
    rdfs:label "DL_MONTE Container Image (SIF format)"^^xsd:string ;
    psdiDcatExt:deliveryFormat <https://www.iana.org/assignments/media-types/application/vnd.oci.image.manifest.v1+json> ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:downloadURL <https://ghcr.io/psdi-uk/dlmonte-container/dlmonte-sif> ;
    psdiDcatExt:furtherInformation <https://github.com/PSDI-UK/dlmonte-container/blob/main/README.md> ;
    psdiDcatExt:installCommand "apptainer pull oras://ghcr.io/psdi-uk/dlmonte-container/dlmonte-sif:latest"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/containerImageRegistry-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Fortran; Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/PSDI-UK/dlmonte-container> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Tom Underwood. DL_MONTE Container Image (SIF format). Online. Version 0.0.7. 27 October 2024. Available from: https://resources.psdi.ac.uk/tool/1839c691-c787-4d32-9fc3-e9c220902e93. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-6431-0612> ;
    dcterms:description "The DL_MONTE Container Image enables users to run the Monte Carlo molecular simulation program DL_MONTE on their own computing infrastructure using Singularity and Apptainer. The tool supports many Monte Carlo methods, including grand-canonical Monte Carlo and advanced free energy techniques such as Wang-Landau. The tool supports many types of interatomic interactions facilitating the modelling of a wide range of materials and fluids. The container enables users to run DL_MONTE simulations directly with input files, removing the need to manually compile a DL_MONTE binary from the source code."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/1839c691-c787-4d32-9fc3-e9c220902e93"^^xsd:string ;
    dcterms:issued "2024-10-27T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/0BSD.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "DL_MONTE Container Image (SIF format)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/psdi-uk/dlmonte-container/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91> ;
    dcat:keyword "Apptainer"^^xsd:string,
        "Singularity"^^xsd:string,
        "adsorption"^^xsd:string,
        "computer simulation"^^xsd:string,
        "container"^^xsd:string,
        "container image"^^xsd:string,
        "fluid"^^xsd:string,
        "force field"^^xsd:string,
        "free energy"^^xsd:string,
        "molecular simulation"^^xsd:string,
        "monte carlo"^^xsd:string,
        "phase diagram"^^xsd:string,
        "phase transition"^^xsd:string,
        "solids"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/dlmonte-container> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1> ;
    dcat:version "0.0.7"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/1a4047ca-1994-4fcc-876f-abd9ab43d937> a psdiDcatExt:Tool ;
    rdfs:label "ML-PEG (Machine Learning Performance and Extrapolation Guide) Github Repository"^^xsd:string ;
    psdiDcatExt:displayPriority 2.5e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/ddmms/ml-peg/blob/main/README.md> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/mlip-r.svg> ;
    psdiDcatExt:repositoryURL <https://github.com/ddmms/ml-peg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Elliott Kasoar, Joseph Hart, Ilyes Batatia, Gábor Csányi and Alin Marin Elena. ML-PEG (Machine Learning Performance and Extrapolation Guide) Github Repository. Online. Version 0.3.1. 03 April 2025. Available from: https://resources.psdi.ac.uk/tool/1a4047ca-1994-4fcc-876f-abd9ab43d937. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-7013-6670>,
        <http://orcid.org/0000-0002-8180-2034>,
        <http://orcid.org/0009-0005-0461-1436>,
        <http://orcid.org/0009-0005-2015-9478>,
        <https://orcid.org/0000-0001-6915-9851> ;
    dcterms:description "Repository to locally host a ML-PEG (Machine Learning Performance Guide) application as an interactive dashboard. ML-PEG is a comprehensive benchmarking framework and interactive performance guide for evaluating Machine Learning Interatomic Potentials (MLIPs) across diverse systems and properties beyond only energies and forces. The interactive performance guide, allowing users to explore and compare MLIP performance and deep dive into errors, connecting performance (or the lack of) to the underlying chemistry and physics. Please note that this code is currently available as an alpha release which is still under development."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/1a4047ca-1994-4fcc-876f-abd9ab43d937"^^xsd:string ;
    dcterms:issued "2025-04-03T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/GPL-3.0-only.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "ML-PEG (Machine Learning Performance and Extrapolation Guide) Github Repository"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/stfc/aiida-mlip/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/aa3bd192-f865-45fd-9d0b-b6a9d6071992> ;
    dcat:keyword "AIIDA provenance records"^^xsd:string,
        "MLIP"^^xsd:string,
        "Machine Learning Interatomic Potentials"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string ;
    dcat:landingPage <https://github.com/ddmms/ml-peg> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d> ;
    dcat:version "0.3.1"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/22ce2e1a-1e37-4773-a574-27658e395438> a psdiDcatExt:Tool ;
    rdfs:label "CCP-NC MagresView 2.0 library"^^xsd:string ;
    psdiDcatExt:byteSize "8226347"^^xsd:nonNegativeInteger ;
    psdiDcatExt:developmentStatus "Development Status :: 4 - Beta"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:downloadURL <http://github.com/CCP-NC/magresview-2/archive/refs/heads/gh-pages.zip> ;
    psdiDcatExt:exampleData <http://metadata.psdi.ac.uk/psdi-dcat/data/7e871747-1bd3-4abf-8fe3-dc4ec55b3771> ;
    psdiDcatExt:furtherInformation <http://doi.org/10.1016/j.ssnmr.2016.05.004> ;
    psdiDcatExt:installCommand "docker pull http://github.com/CCP-NC/magresview-2/blob/main/Dockerfile"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/ccpnc-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: JavaScript"^^xsd:string ;
    psdiDcatExt:repositoryURL <http://github.com/CCP-NC/magresview-2/tree/main> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Sturniolo, S.; Green, T. F. G.; Hanson, R. M.; Zilka, M.; Refson, K.; Hodgkinson, P.; Brown, S. P.; Yates, J. R. Visualization and Processing of Computed Solid-State NMR Parameters: MagresView and MagresPython. Solid State Nuclear Magnetic Resonance, 2016, 78, 64-70. DOI https://doi.org/10.1016/j.ssnmr.2016.05.004."^^xsd:string ;
    dcterms:creator <https://orcid.org/0000-0003-4485-3446> ;
    dcterms:description "A tool to visualize predicted NMR parameters in an intuitive, graphically accessible way and convert these parameters into input files for the most common NMR simulation programs. SSNMR parameters like magnetic shielding and electric field gradient can be visually represented as scaled ellipsoids super-imposed on the crystal structure for visualisation."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/22ce2e1a-1e37-4773-a574-27658e395438"^^xsd:string ;
    dcterms:issued "2021-11-24T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Collaborative Computational Project for NMR Crystallography (CCP-NC) MagresView 2.0 Library"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    spdx:checkSum [ a spdx:checkSum ;
            spdx:algorithm spdx:d4e4247 ;
            spdx:checksumValue "da96df1f5ef7ea6de9beceae6f2e13522eaeb56650b47eaeffd4e43d322c9a1d"^^xsd:hexBinary ] ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <http://github.com/CCP-NC/magresview-2/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/6e9f15c1-d2b3-444e-9de8-b6a8f530ab0e> ;
    dcat:keyword "EFG"^^xsd:string,
        "Magnetic Shielding"^^xsd:string,
        "Magres"^^xsd:string,
        "MagresView2"^^xsd:string,
        "Magresview"^^xsd:string,
        "NMR"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "SSNMR"^^xsd:string ;
    dcat:landingPage <http://github.com/CCP-NC/magresview-2/tree/main> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1>,
        <http://data.europa.eu/8mn/euroscivoc/7aca9814-d7a5-43b2-8521-0fa53e8bd36a>,
        <http://data.europa.eu/8mn/euroscivoc/c61cf6c6-8b52-4fbb-9b30-b09659e476cf> ;
    dcat:version "2.0.0"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/290bd5d1-95fa-49f5-958e-f62b2ed66386> a psdiDcatExt:Tool ;
    rdfs:label "aiida-mlip"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 5 - Production/Stable"^^xsd:string ;
    psdiDcatExt:displayPriority 2.2e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/stfc/aiida-mlip/blob/main/README.md> ;
    psdiDcatExt:installCommand "pip install aiida-mlip"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/mlip-t-aiida.png> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python; Programming Language :: Python :: 3; Programming Language :: Python :: 3.9; Programming Language :: Python :: 3.10; Programming Language :: Python :: 3.11; Programming Language :: Python :: 3.12"^^xsd:string ;
    psdiDcatExt:repositoryURL <http://github.com/stfc/aiida-mlip> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Elliott Kasoar, Federica Zanca, Jacob Wilkins and Alin Marin Elena. aiida-mlip, Workflow Management for Machine Learning Interatomic Potentials (MLIP). Online. Version 0.2.1. 28 January 2024. Available from: https://resources.psdi.ac.uk/tool/290bd5d1-95fa-49f5-958e-f62b2ed66386. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-6054-9260>,
        <http://orcid.org/0000-0002-7013-6670>,
        <http://orcid.org/0009-0004-9147-3475>,
        <http://orcid.org/0009-0005-2015-9478> ;
    dcterms:description "AiiDA-MLIP is a plugin for AiiDA, a versatile workflow management system designed for simulations in materials and molecular sciences. Beyond managing workflows, AiiDA distinguishes itself from traditional tools by providing detailed data provenance, ensuring transparency and reproducibility in simulations. AiiDA-MLIP integrates the Janus core into the AiiDA ecosystem, enabling seamless utilization of machine-learned interatomic potentials (MLIPs) within this robust framework."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/290bd5d1-95fa-49f5-958e-f62b2ed66386"^^xsd:string ;
    dcterms:issued "2024-01-28T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/BSD-3-Clause.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "aiida-mlip, Workflow Management for Machine Learning Interatomic Potentials (MLIP)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/stfc/aiida-mlip/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/aa3bd192-f865-45fd-9d0b-b6a9d6071992> ;
    dcat:keyword "AiiDA"^^xsd:string,
        "MLIP"^^xsd:string,
        "Machine Learning Interatomic Potentials"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string ;
    dcat:landingPage <http://github.com/stfc/aiida-mlip> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d> ;
    dcat:version "0.2.1"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/51c04def-007c-4536-8441-015aa097b30c> a psdiDcatExt:Tool ;
    rdfs:label "Soprano"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 4 - Beta"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:downloadURL <https://pypi.org/project/Soprano/#files> ;
    psdiDcatExt:furtherInformation <http://ccp-nc.github.io/soprano/intro.html>,
        <http://doi.org/10.1063/1.5024450> ;
    psdiDcatExt:installCommand "pip install soprano"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/ccpnc-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python :: 3.9"^^xsd:string ;
    psdiDcatExt:repositoryURL <http://github.com/CCP-NC/soprano/> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: John Kane Shenton and Simone Sturniolo. Soprano. Online. Version 0.9.2. 26 October 2016. Available from: https://resources.psdi.ac.uk/tool/51c04def-007c-4536-8441-015aa097b30c. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <https://orcid.org/0000-0003-4485-3446>,
        <https://orcid.org/0000-0003-4851-1144> ;
    dcterms:description "Soprano is a Python library to help scientists working with crystallography and simulations to generate, manipulate, run calculations on and analyse large data sets of crystal structures. It provides a number of functionalities to help automate many common tasks in computational crystallography, including NMR parameter manipulation. Documentation and tutorials are provided to help users get started with the library."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/51c04def-007c-4536-8441-015aa097b30c"^^xsd:string ;
    dcterms:issued "2016-10-26T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/LGPL-3.0-only.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Soprano"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <http://github.com/CCP-NC/soprano/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/6e9f15c1-d2b3-444e-9de8-b6a8f530ab0e> ;
    dcat:keyword "ASE"^^xsd:string,
        "CCP-NC"^^xsd:string,
        "CCPNC"^^xsd:string,
        "DFT"^^xsd:string,
        "Magres"^^xsd:string,
        "NMR"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "Soprano"^^xsd:string,
        "computation chemistry"^^xsd:string,
        "crystal structure"^^xsd:string,
        "crystallography"^^xsd:string,
        "ssNMR"^^xsd:string ;
    dcat:landingPage <http://github.com/CCP-NC/soprano> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1>,
        <http://data.europa.eu/8mn/euroscivoc/7aca9814-d7a5-43b2-8521-0fa53e8bd36a>,
        <http://data.europa.eu/8mn/euroscivoc/c61cf6c6-8b52-4fbb-9b30-b09659e476cf> ;
    dcat:version "0.9.2"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/5ccd88f7-c182-42a1-9c55-c325ffe30039> a psdiDcatExt:Tool ;
    rdfs:label "PSDI Data Conversion Python Library"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:furtherInformation <https://pypi.org/project/psdi-data-conversion/#python-library> ;
    psdiDcatExt:installCommand "pip install psdi-data-conversion"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/dataConversion-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: JavaScript; Programming Language :: Python :: 3; Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <http://github.com/PSDI-UK/psdi-data-conversion> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Raymond Whorley, Samantha Pearman-Kanza, Jeremy G. Frey, Donald Cruickshank, Bryan Gillis and Samuel Hyder. PSDI Data Conversion Python Library. Online. 31 March 2025. Available from: https://resources.psdi.ac.uk/tool/5ccd88f7-c182-42a1-9c55-c325ffe30039. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-0777-0855>,
        <http://orcid.org/0000-0002-4478-1270>,
        <http://orcid.org/0000-0002-4831-9489>,
        <http://orcid.org/0000-0003-0842-4302>,
        <http://orcid.org/0009-0002-4762-5852>,
        <http://www.linkedin.com/in/sam-hyder-172a86250> ;
    dcterms:description "PSDI Data Conversion is your one stop shop for file format conversion. This enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. The PSDI Python Library for Data Conversion is available via PyPi and can be installed and run on your own computing infrastructure, enabling you to include a data conversion in your own pipelines. It contains all of the same file conversion functionality of our online service but without the need to upload your data to PSDI and without any restrictions on file sizes."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/5ccd88f7-c182-42a1-9c55-c325ffe30039"^^xsd:string ;
    dcterms:issued "2025-03-31T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/Apache-2.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Data Conversion Python Library"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/7bcc430a-fdc9-413e-bf32-bf163236430b> ;
    dcat:keyword "Data Conversion"^^xsd:string,
        "Data Convertors"^^xsd:string,
        "Data Quality Assessment"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string ;
    dcat:landingPage <https://pypi.org/project/psdi-data-conversion/#python-library> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c>,
        <http://data.europa.eu/8mn/euroscivoc/bce870dd-43f3-4656-8866-d76b0d71f5b8> .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/60d5fc04-1980-4362-9fd8-fe4cb37c02c6> a psdiDcatExt:Tool ;
    rdfs:label "aiida-amber"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 5 - Production/Stable"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:exampleData <http://metadata.psdi.ac.uk/psdi-dcat/data/bc930fa5-63da-4707-80f8-3c642960796a> ;
    psdiDcatExt:furtherInformation <http://aiida-amber.readthedocs.io/en/latest/> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/bioSimDataResources-t-aiidaAmber.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python :: 3.8"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://pypi.org/project/aiida-amber/> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: James Gebbie-Rayet and Jas Kalayan. Amber Plugin for AiiDA. Online. Version 1.0.0. 23 May 2024. Available from: https://resources.psdi.ac.uk/tool/60d5fc04-1980-4362-9fd8-fe4cb37c02c6. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:conformsTo <http://peps.python.org/pep-0008/> ;
    dcterms:creator <http://orcid.org/0000-0001-8271-3431>,
        <http://orcid.org/0000-0002-6833-1864> ;
    dcterms:description "The Amber plugin for AiiDA aims to enable the capture and sharing of the full provenance of data when parameterising and running molecular dynamics simulations."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/60d5fc04-1980-4362-9fd8-fe4cb37c02c6"^^xsd:string ;
    dcterms:issued "2024-05-23T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Amber Plugin for AiiDA"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <http://github.com/ccpbiosim/aiida-amber/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/b01dc999-4bb5-49d8-8a45-23cef457d6b4> ;
    dcat:keyword "PSDI-pathfinder"^^xsd:string,
        "aiida-gromacs"^^xsd:string,
        "aiida-plugin"^^xsd:string,
        "alchemical free energy"^^xsd:string,
        "alphafold"^^xsd:string,
        "amber"^^xsd:string,
        "biomolecular simulation"^^xsd:string,
        "biomolecules"^^xsd:string,
        "computational biochemistry"^^xsd:string,
        "computational biology"^^xsd:string,
        "computational chemistry"^^xsd:string,
        "data provenance"^^xsd:string,
        "data storage"^^xsd:string,
        "dna"^^xsd:string,
        "drug discovery"^^xsd:string,
        "enhanced sampling"^^xsd:string,
        "free energy"^^xsd:string,
        "membranes"^^xsd:string,
        "metadynamics"^^xsd:string,
        "molecular dynamics"^^xsd:string,
        "pdb"^^xsd:string,
        "protein dynamics"^^xsd:string,
        "protein folding"^^xsd:string,
        "proteins"^^xsd:string,
        "provenance"^^xsd:string,
        "simulation provenance"^^xsd:string,
        "structural biology"^^xsd:string,
        "trajectory"^^xsd:string ;
    dcat:landingPage <https://pypi.org/project/aiida-amber> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/081ec693-4e8c-46cb-b4d7-4deb186b534a>,
        <http://data.europa.eu/8mn/euroscivoc/1d61ac8a-6360-432d-9729-f180ba76f24b>,
        <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1> ;
    dcat:version "1.0.0"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/64af3a23-2d41-4079-a014-db366096434a> a psdiDcatExt:Tool ;
    rdfs:label "PSDI Data Conversion Command Line Application"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:furtherInformation <https://pypi.org/project/psdi-data-conversion/#command-line-application> ;
    psdiDcatExt:installCommand "pip install psdi-data-conversion"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/dataConversion-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: JavaScript; Programming Language :: Python :: 3; Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <http://github.com/PSDI-UK/psdi-data-conversion> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Raymond Whorley, Samantha Pearman-Kanza, Jeremy G. Frey, Donald Cruickshank, Bryan Gillis and Samuel Hyder. PSDI Data Conversion Command Line Application. Online. 31 March 2025. Available from: https://resources.psdi.ac.uk/tool/64af3a23-2d41-4079-a014-db366096434a. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-0777-0855>,
        <http://orcid.org/0000-0002-4478-1270>,
        <http://orcid.org/0000-0002-4831-9489>,
        <http://orcid.org/0000-0003-0842-4302>,
        <http://orcid.org/0009-0002-4762-5852>,
        <http://www.linkedin.com/in/sam-hyder-172a86250> ;
    dcterms:description "PSDI Data Conversion is your one stop shop for file format conversion. This enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. The PSDI Command Line interface for Data Conversion application can be installed and run on your own computing infrastructure. It contains all of the same file conversion functionality of our online service but without the need to upload your data to PSDI and without any restrictions on file sizes."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/64af3a23-2d41-4079-a014-db366096434a"^^xsd:string ;
    dcterms:issued "2025-03-31T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/Apache-2.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Data Conversion Command Line Application"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/7bcc430a-fdc9-413e-bf32-bf163236430b> ;
    dcat:keyword "Data Conversion"^^xsd:string,
        "Data Convertors"^^xsd:string,
        "Data Quality Assessment"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string ;
    dcat:landingPage <https://pypi.org/project/psdi-data-conversion/#command-line-application> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c>,
        <http://data.europa.eu/8mn/euroscivoc/bce870dd-43f3-4656-8866-d76b0d71f5b8> .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/6bcaa538-a26f-4720-a505-bada3aa52f55> a psdiDcatExt:Tool ;
    rdfs:label "janus-core, Machine Learning Interatomic Potentials (MLIP) Tool"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 2.1e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/stfc/janus-core/blob/main/README.md> ;
    psdiDcatExt:installCommand "python3 -m pip install janus-core"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/mlip-t-janusCore.png> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python; Programming Language :: Python :: 3; Programming Language :: Python :: 3.9; Programming Language :: Python :: 3.10; Programming Language :: Python :: 3.11; Programming Language :: Python :: 3.12; Programming Language :: Python :: 3.13"^^xsd:string ;
    psdiDcatExt:repositoryURL <http://github.com/stfc/janus-core> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Elliott Kasoar, Federica Zanca, Harvey Devereux, Patrick Austin, David Mason, Jacob Wilkins and Alin Marin Elena. janus-core, Machine Learning Interatomic Potentials (MLIP) Tool. Online. Version 0.7.4. 04 February 2024. Available from: https://resources.psdi.ac.uk/tool/6bcaa538-a26f-4720-a505-bada3aa52f55. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-9449-7350>,
        <http://orcid.org/0000-0002-1857-1085>,
        <http://orcid.org/0000-0002-6054-9260>,
        <http://orcid.org/0000-0002-6279-7823>,
        <http://orcid.org/0000-0002-7013-6670>,
        <http://orcid.org/0009-0004-9147-3475>,
        <http://orcid.org/0009-0005-2015-9478> ;
    dcterms:description "Janus_core provides versatile tools for exploring a range of machine learning interatomic potentials. It can be accessed through the command line, Python scripts, Jupyter Notebooks, or a web interface. The platform supports various tasks, from basic calculations like single-point energies and geometry optimization to more advanced analyses, such as phonon calculations, molecular dynamics simulations, and nudged elastic band methods."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/6bcaa538-a26f-4720-a505-bada3aa52f55"^^xsd:string ;
    dcterms:issued "2024-02-04T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/BSD-3-Clause.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "janus-core, Machine Learning Interatomic Potentials (MLIP) Tool"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/stfc/janus-core/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/aa3bd192-f865-45fd-9d0b-b6a9d6071992> ;
    dcat:keyword "MLIP"^^xsd:string,
        "Machine Learning Interatomic Potentials"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "janus-core"^^xsd:string ;
    dcat:landingPage <http://github.com/stfc/janus-core> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d> ;
    dcat:version "0.7.4"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/94032602-00a9-4640-a730-b6cd7bf3547d> a psdiDcatExt:Tool ;
    rdfs:label "DL_MONTE Container Image (Docker format)"^^xsd:string ;
    psdiDcatExt:deliveryFormat <https://www.iana.org/assignments/media-types/application/vnd.docker.distribution.manifest.v2+json> ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:downloadURL <https://ghcr.io/psdi-uk/dlmonte-container/dlmonte> ;
    psdiDcatExt:furtherInformation <https://github.com/PSDI-UK/dlmonte-container/blob/main/README.md> ;
    psdiDcatExt:installCommand "docker pull ghcr.io/psdi-uk/dlmonte-container/dlmonte:latest"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/containerImageRegistry-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Fortran; Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/PSDI-UK/dlmonte-container> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Tom Underwood. DL_MONTE Container Image (Docker format). Online. Version 0.0.7. 27 October 2024. Available from: https://resources.psdi.ac.uk/tool/94032602-00a9-4640-a730-b6cd7bf3547d. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-6431-0612> ;
    dcterms:description "The DL_MONTE Container Image enables users to run the Monte Carlo molecular simulation program DL_MONTE on their own computing infrastructure using Docker. The tool supports many Monte Carlo methods, including grand-canonical Monte Carlo and advanced free energy techniques such as Wang-Landau. The tool supports many types of interatomic interactions facilitating the modelling of a wide range of materials and fluids. The container enables users to run DL_MONTE simulations directly with input files, removing the need to manually compile a DL_MONTE binary from the source code."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/94032602-00a9-4640-a730-b6cd7bf3547d"^^xsd:string ;
    dcterms:issued "2024-10-27T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/0BSD.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "DL_MONTE Container Image (Docker format)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/psdi-uk/dlmonte-container/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91> ;
    dcat:keyword "adsorption"^^xsd:string,
        "computer simulation"^^xsd:string,
        "container"^^xsd:string,
        "container image"^^xsd:string,
        "docker"^^xsd:string,
        "fluid"^^xsd:string,
        "force field"^^xsd:string,
        "free energy"^^xsd:string,
        "molecular simulation"^^xsd:string,
        "monte carlo"^^xsd:string,
        "phase diagram"^^xsd:string,
        "phase transition"^^xsd:string,
        "solids"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/dlmonte-container> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1> ;
    dcat:version "0.0.7"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/95a3c301-c9b5-4214-88cd-7c3150fa442b> a psdiDcatExt:Tool ;
    rdfs:label "PSDI Data Conversion Python/Flask Application"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:furtherInformation <https://pypi.org/project/psdi-data-conversion/#running-the-pythonflask-app-locally> ;
    psdiDcatExt:installCommand "pip install psdi-data-conversion'[gui]'"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/dataConversion-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: JavaScript; Programming Language :: Python :: 3; Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <http://github.com/PSDI-UK/psdi-data-conversion> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Raymond Whorley, Samantha Pearman-Kanza, Jeremy G. Frey, Donald Cruickshank, Bryan Gillis and Samuel Hyder. PSDI Data Conversion Python/Flask Application. Online. 31 March 2025. Available from: https://resources.psdi.ac.uk/tool/95a3c301-c9b5-4214-88cd-7c3150fa442b. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-0777-0855>,
        <http://orcid.org/0000-0002-4478-1270>,
        <http://orcid.org/0000-0002-4831-9489>,
        <http://orcid.org/0000-0003-0842-4302>,
        <http://orcid.org/0009-0002-4762-5852>,
        <http://www.linkedin.com/in/sam-hyder-172a86250> ;
    dcterms:description "PSDI Data Conversion is your one stop shop for file format conversion. This enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. The PSDI Python/Flask application for Data Conversion can be installed and run on your own computing infrastructure using the Flask framework. It contains all of the same file conversion functionality of our online service, complete with a graphical user interface, but without the need to upload your data to PSDI and without any restrictions on file sizes."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/95a3c301-c9b5-4214-88cd-7c3150fa442b"^^xsd:string ;
    dcterms:issued "2025-03-31T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/Apache-2.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Data Conversion Python/Flask Application"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/7bcc430a-fdc9-413e-bf32-bf163236430b> ;
    dcat:keyword "Data Conversion"^^xsd:string,
        "Data Convertors"^^xsd:string,
        "Data Quality Assessment"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string ;
    dcat:landingPage <https://pypi.org/project/psdi-data-conversion/#running-the-pythonflask-app-locally> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c>,
        <http://data.europa.eu/8mn/euroscivoc/bce870dd-43f3-4656-8866-d76b0d71f5b8> .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/a1cf2550-f834-4b94-9cce-95da5c8c17f0> a psdiDcatExt:Tool ;
    rdfs:label "Universal HAL Python package"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://kermodegroup.github.io/ase_uhal/>,
        <https://pypi.org/project/ase-uhal/> ;
    psdiDcatExt:installCommand "pip install ase-uhal"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/universalHAL-r.png> ;
    psdiDcatExt:operatingSystem "Operating System :: OS Independent"^^xsd:string ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python :: 3.10 and greater"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/kermodegroup/ase_uhal> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Thomas Rocke and James Kermode. Universal HAL Python package. Online. Version 0.1.0. 24 March 2026. Available from: https://resources.psdi.ac.uk/tool/a1cf2550-f834-4b94-9cce-95da5c8c17f0. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <https://orcid.org/0000-0001-6755-6271>,
        <https://orcid.org/0000-0002-4612-9112> ;
    dcterms:description "Implementation of 'Universal HyperActive Learning' compatible with the Atomic Simulation Environment (ASE). Building accurate machine learning models of atomic interactions requires carefully curated training datasets, but generating these datasets is often the hardest and most time-consuming part of the process. ase-uhal is a Python tool that automates and accelerates this data generation step by steering atomistic simulations towards configurations the model finds most informative, avoiding redundant calculations. Its 'universal' extension to the hyperactive learning (HAL) approach makes it compatible with the new generation of foundation models that can be fine-tuned for specific applications, and introduces a batched workflow that significantly improves throughput over existing methods. Available via 'pip install ase-uhal' and integrated with the widely used ASE ecosystem, the approach is demonstrated on an InGaP alloy system, showing that models fit to diverse training data outperform those fitted using random sampling. This tool is available as code which can be installed from a github repository or PyPi and run locally."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/a1cf2550-f834-4b94-9cce-95da5c8c17f0"^^xsd:string ;
    dcterms:issued "2026-03-24T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/MIT.html> ;
    dcterms:modified "2026-03-24T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Universal HAL Python package"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/Completed> ;
    dcat:contactPoint <https://github.com/kermodegroup/ase_uhal/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/a5859fae-3d1d-46ee-9751-8e2d2a566221> ;
    dcat:keyword "ACE"^^xsd:string,
        "ASE"^^xsd:string,
        "MACE"^^xsd:string,
        "MLIP"^^xsd:string,
        "PSDI-funding-call-FC1-2025"^^xsd:string,
        "atomic simulation environment"^^xsd:string,
        "machine learning interatomic potentials"^^xsd:string ;
    dcat:landingPage <https://github.com/kermodegroup/ase_uhal> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1>,
        <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d> ;
    dcat:version "0.1.0"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/a363e1c8-e1e0-47a3-a8d7-17f36c731ac2> a psdiDcatExt:Tool ;
    rdfs:label "DSync (Data Transfer and Synchronisation) Container (Docker format)"^^xsd:string ;
    psdiDcatExt:deliveryFormat <https://www.iana.org/assignments/media-types/application/vnd.docker.distribution.manifest.v2+json> ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:downloadURL <https://ghcr.io/psdi-uk/data-transfer-container/data-transfer> ;
    psdiDcatExt:furtherInformation <https://github.com/PSDI-UK/data-transfer-container/blob/main/README.md> ;
    psdiDcatExt:installCommand "docker pull ghcr.io/psdi-uk/data-transfer-container/data-transfer:latest"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/containerImageRegistry-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/PSDI-UK/data-transfer-container> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Amali Pawula Hewage and Tom Underwood. DSync (Data Transfer and Synchronisation) Container (Docker format). Online. Version 0.0.11. Physical Sciences Data Infrastructure (PSDI), 05 January 2025. Available from: https://resources.psdi.ac.uk/tool/a363e1c8-e1e0-47a3-a8d7-17f36c731ac2. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-6431-0612>,
        <http://www.linkedin.com/in/amali-shashiprabha-rajapaksha> ;
    dcterms:description "Transferring data is crucial for researchers to share information with colleagues and back up their work. However, setting up specialized software for this can be challenging. The Data Transfer and Synchronisation (DSync) tool simplifies this process by bundling the necessary software for transferring data to and from S3 storage - commonly used in cloud computing - into a single container image which can be run using Docker. This makes it easier for researchers to manage data transfers without having to install and configure the software themselves."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/a363e1c8-e1e0-47a3-a8d7-17f36c731ac2"^^xsd:string ;
    dcterms:issued "2025-01-05T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/0BSD.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "DSync (Data Transfer and Synchronisation) Container (Docker format)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/PSDI-UK/data-transfer-container/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91> ;
    dcat:keyword "FAIR"^^xsd:string,
        "S3"^^xsd:string,
        "container"^^xsd:string,
        "container image"^^xsd:string,
        "data sharing"^^xsd:string,
        "data transfer"^^xsd:string,
        "docker"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/data-transfer-container> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c> ;
    dcat:version "0.0.11"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/a95c572b-634d-4682-9533-5d4787164997> a psdiDcatExt:Tool ;
    rdfs:label "Metadise Container (SIF format)"^^xsd:string ;
    psdiDcatExt:deliveryFormat <https://www.iana.org/assignments/media-types/application/vnd.oci.image.manifest.v1+json> ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:downloadURL <https://ghcr.io/psdi-uk/metadise-container/metadise-sif> ;
    psdiDcatExt:furtherInformation <https://github.com/PSDI-UK/metadise-container/blob/main/README.md> ;
    psdiDcatExt:installCommand "apptainer pull oras://ghcr.io/psdi-uk/metadise-container/metadise-sif:latest"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/containerImageRegistry-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Fortran; Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/PSDI-UK/metadise-container> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Tom Underwood and Stephen C. Parker. Metadise Container (SIF format). Online. Version 0.0.5. 22 April 2025. Available from: https://resources.psdi.ac.uk/tool/a95c572b-634d-4682-9533-5d4787164997. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-6431-0612>,
        <https://orcid.org/0000-0003-3804-0975> ;
    dcterms:description "This container image enables users to run the computational chemistry program Metadise on their own computing infrastructure using Singularity or Apptainer. Metadise stands for 'Minimum Energy Technique Applied to Dislocation, Interface and Surface Energies'. The program has multiple uses. For instance it can be used to model dislocations, surfaces and grain boundaries at the atomic scale using force fields; and it can be used to create input files for other computational chemistry programs. This container image enables users to use Metadise directly with Metadise input files, removing the need to manually compile Metadise from its source code."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/a95c572b-634d-4682-9533-5d4787164997"^^xsd:string ;
    dcterms:issued "2025-04-22T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/0BSD.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Metadise Container (SIF format)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/PSDI-UK/metadise-container/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91> ;
    dcat:keyword "apptainer"^^xsd:string,
        "computer simulation"^^xsd:string,
        "container"^^xsd:string,
        "container image"^^xsd:string,
        "defect"^^xsd:string,
        "dislocation"^^xsd:string,
        "energy minimization"^^xsd:string,
        "force field"^^xsd:string,
        "grain boundary"^^xsd:string,
        "molecular simulation"^^xsd:string,
        "singularity"^^xsd:string,
        "solids"^^xsd:string,
        "surface"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/metadise-container> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1> ;
    dcat:version "0.0.5"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/b33b210b-93b1-495a-aa10-f38b01cd703f> a psdiDcatExt:Tool ;
    rdfs:label "CrystaLLM-pi Github Repository"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 4 - Beta"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/C-Bone-UCL/CrystaLLM-pi/blob/main/README.md> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/crystalLMpi-r.png> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python :: 3.10"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/C-Bone-UCL/CrystaLLM-pi/> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Keith Butler, Bradley A. A. Martin, Cyprien Bone and Ricardo Grau-Crespo. CrystaLLM-pi (AI-driven Prediction of Crystal Structure) Github Repository. Online. 23 September 2025. Available from: https://resources.psdi.ac.uk/tool/b33b210b-93b1-495a-aa10-f38b01cd703f. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <https://orcid.org/0000-0001-5432-5597>,
        <https://orcid.org/0000-0001-8845-1719>,
        <https://orcid.org/0000-0003-1583-254X>,
        <https://orcid.org/0009-0002-7801-5272> ;
    dcterms:description "Github repository for CrystaLLM-pi code - a generative model for producing plausible structures for crystalline materials. It can be run in several ways: de novo to generate a plausible material with no constraints; to propose a crystal structure for a given chemical composition; or to produce a structure that is consistent with a supplied X ray diffraction (XRD) pattern. The GitHub repository provides the full source code for users who wish to install and run it in their own environment."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/b33b210b-93b1-495a-aa10-f38b01cd703f"^^xsd:string ;
    dcterms:issued "2025-09-23T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/MIT.html> ;
    dcterms:modified "2026-03-19T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "CrystaLLM-pi (AI-driven Prediction of Crystal Structure) Github Repository"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/C-Bone-UCL/CrystaLLM-pi/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/37242589-7d89-462a-afad-29386bcfcda4> ;
    dcat:keyword "PSDI-funding-call-FC1-A1-2025"^^xsd:string,
        "crystal structure generation"^^xsd:string,
        "crystallographic data"^^xsd:string,
        "generative machine learning"^^xsd:string,
        "inverse materials design"^^xsd:string,
        "materials discovery"^^xsd:string ;
    dcat:landingPage <https://github.com/C-Bone-UCL/CrystaLLM-pi> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/1e41a6e4-0f75-496a-964e-adf5c3ec4b98>,
        <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d>,
        <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe>,
        <http://data.europa.eu/8mn/euroscivoc/e9da6561-23b9-48ac-9377-b68b13393e77> ;
    prov:qualifiedAttribution [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <https://orcid.org/0000-0002-4867-5635> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <https://www.linkedin.com/in/kuangdai-leng-669328157> ] .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/c397ce31-8a34-4624-b3db-4559588478dd> a psdiDcatExt:Tool ;
    rdfs:label "PSDI_Benchmark_Set_1500 Code Github Repository"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 6 - Mature"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/OrganicAI-Lab/PSDI_Benchmark_Set_1500/blob/main/README.md>,
        <https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/partner-projects/benchmarkset1500/> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/organicSemiconductorBenchmarkDataset-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/OrganicAI-Lab/PSDI_Benchmark_Set_1500> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Publication to be cited by Tahereh Nematiaram and Malin Zollner in review (details will shortly be updated here)."^^xsd:string ;
    dcterms:creator <https://orcid.org/0000-0002-0371-4047>,
        <https://orcid.org/0009-0000-9662-0869> ;
    dcterms:description "This resource provides a reproducible computational workflow for generating excited-state data for organic semiconductors, from initial molecular geometries to final compiled excited-state descriptors. It can be used for large-scale high-throughput screening, materials discovery, and machine learning. The workflow automates Gaussian input generation for ground state geometry optimisation and submission, error detection and resubmission for common calculation failures, conversion of completed jobs into ORCA-ready inputs for excited state calculations, and final extraction of key molecular and excited-state properties into a single CSV output."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/c397ce31-8a34-4624-b3db-4559588478dd"^^xsd:string ;
    dcterms:issued "2026-04-13T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:modified "2026-04-13T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI_Benchmark_Set_1500 Code Github Repository"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/OrganicAI-Lab/PSDI_Benchmark_Set_1500/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/30711e67-4d00-4fad-b7ea-f9b98c4467a8> ;
    dcat:keyword "CASSCF"^^xsd:string,
        "INVEST"^^xsd:string,
        "N-electron valence state second-order perturbation theory"^^xsd:string,
        "NEVPT2"^^xsd:string,
        "OLED"^^xsd:string,
        "PSDI-funding-call-FC1-2025"^^xsd:string,
        "TADF"^^xsd:string,
        "TD-DFT"^^xsd:string,
        "complete active space self-consistent field"^^xsd:string,
        "excited-state"^^xsd:string,
        "inverted singlet-triplet gap"^^xsd:string,
        "multireference"^^xsd:string,
        "organic light-emitting diode"^^xsd:string,
        "organic semiconductors"^^xsd:string,
        "singlet-triplet gap"^^xsd:string,
        "thermally activated delayed fluorescence"^^xsd:string,
        "time-dependent density functional theory"^^xsd:string ;
    dcat:landingPage <https://github.com/OrganicAI-Lab/PSDI_Benchmark_Set_1500> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/2d07f15f-2b3a-45d7-a246-411d3a061f15>,
        <http://data.europa.eu/8mn/euroscivoc/7aca9814-d7a5-43b2-8521-0fa53e8bd36a>,
        <http://data.europa.eu/8mn/euroscivoc/aa916836-94a3-4ae6-8d69-8d9d938a69ab> ;
    dcat:version "1.0.0"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/c57a182b-d108-44e9-97b0-ccc6b4137611> a psdiDcatExt:Tool ;
    rdfs:label "PSDI Community Data Collections API Python Code"^^xsd:string ;
    psdiDcatExt:displayPriority 2.4e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/mlip-r.svg> ;
    psdiDcatExt:repositoryURL <https://github.com/psDI-UK/data-collections-API> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Jas Kalayan, Elliott Kasoar, Jacob Wilkins and Alin Marin Elena. PSDI Community Data Collections API Python Code. Online. Version 0.1.0. 29 April 2025. Available from: https://resources.psdi.ac.uk/tool/c57a182b-d108-44e9-97b0-ccc6b4137611. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-7013-6670>,
        <http://orcid.org/0009-0004-9147-3475>,
        <http://orcid.org/0009-0005-2015-9478>,
        <https://orcid.org/0000-0002-6833-1864> ;
    dcterms:description "API for depositing and retrieving from PSDI Community Data Collections (https://data-collections.psdi.ac.uk/). This python code can be used by developers who wish to contribute to a PSDI Community Data Collection by automated deposition via its API - for example to perform bulk uploads or automate import pipelines. It can also be used by developers who wish to use data and metadata in a PSDI Community Data Collection to automate their retrieval via its API - for example to perform bulk downloads or automate export pipelines."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/c57a182b-d108-44e9-97b0-ccc6b4137611"^^xsd:string ;
    dcterms:issued "2025-04-29T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Community Data Collections API Python Code"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/PSDI-UK/data-collections-API/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/aa3bd192-f865-45fd-9d0b-b6a9d6071992> ;
    dcat:keyword "AIIDA provenance records"^^xsd:string,
        "MLIP"^^xsd:string,
        "Machine Learning Interatomic Potentials"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string ;
    dcat:landingPage <https://github.com/psDI-UK/data-collections-API> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d> ;
    dcat:version "0.1.0"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/d2f426b2-04df-4ed1-8778-c2082852088c> a psdiDcatExt:Tool ;
    rdfs:label "Docker Container of CrystaLLM-pi (AI-driven Prediction of Crystal Structure)"^^xsd:string ;
    psdiDcatExt:deliveryFormat <https://www.iana.org/assignments/media-types/application/vnd.docker.distribution.manifest.v2+json> ;
    psdiDcatExt:developmentStatus "Development Status :: 4 - Beta"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://github.com/C-Bone-UCL/CrystaLLM-pi/blob/main/README.md>,
        <https://github.com/PSDI-UK/crystallm-pi-webapp-deployment/blob/main/README.md> ;
    psdiDcatExt:installCommand "docker pull ghcr.io/psdi-uk/crystallm-pi:latest"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/crystalLMpi-r.png> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python :: 3.10"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/C-Bone-UCL/CrystaLLM-pi/tree/main/docker> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Keith Butler, Bradley A. A. Martin, Cyprien Bone and Ricardo Grau-Crespo. Docker Container of CrystaLLM-pi (AI-driven Prediction of Crystal Structure). Online. 16 March 2025. Available from: https://resources.psdi.ac.uk/tool/d2f426b2-04df-4ed1-8778-c2082852088c. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <https://orcid.org/0000-0001-5432-5597>,
        <https://orcid.org/0000-0001-8845-1719>,
        <https://orcid.org/0000-0003-1583-254X>,
        <https://orcid.org/0009-0002-7801-5272> ;
    dcterms:description """Docker container for CrystaLLM-pi - a generative model for producing plausible structures for crystalline materials. It can be run in several ways: de novo to generate a plausible material with no constraints; to propose a crystal structure for a given chemical composition; or to produce a structure that is consistent with a supplied X ray diffraction (XRD) pattern.
The Docker container provides a ready made environment for running CrystaLLM-pi locally. It bundles all required dependencies and configuration so users can run the model without setting up the software stack themselves, making it easier to test the tool, reproduce results, or integrate it into existing workflows."""^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/d2f426b2-04df-4ed1-8778-c2082852088c"^^xsd:string ;
    dcterms:issued "2025-03-16T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/MIT.html> ;
    dcterms:modified "2025-04-21T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Docker Container of CrystaLLM-pi (AI-driven Prediction of Crystal Structure)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/C-Bone-UCL/CrystaLLM-pi/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/37242589-7d89-462a-afad-29386bcfcda4> ;
    dcat:keyword "Docker"^^xsd:string,
        "PSDI-funding-call-FC1-A1-2025"^^xsd:string,
        "container"^^xsd:string,
        "container image"^^xsd:string,
        "crystal structure generation"^^xsd:string,
        "crystallographic data"^^xsd:string,
        "generative machine learning"^^xsd:string,
        "inverse materials design"^^xsd:string,
        "materials discovery"^^xsd:string ;
    dcat:landingPage <http://ghcr.io/psdi-uk/crystallm-pi:latest> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/1e41a6e4-0f75-496a-964e-adf5c3ec4b98>,
        <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d>,
        <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe>,
        <http://data.europa.eu/8mn/euroscivoc/e9da6561-23b9-48ac-9377-b68b13393e77> ;
    prov:qualifiedAttribution [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <https://orcid.org/0000-0002-4867-5635> ],
        [ a prov:Attribution ;
            dcat:hadRole <https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> ;
            prov:agent <https://www.linkedin.com/in/kuangdai-leng-669328157> ] .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/e03c049a-fac0-4c00-8f71-a61f45d22d4d> a psdiDcatExt:Tool ;
    rdfs:label "TopoStats"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 5 - Production/Stable"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <https://afm-spm.github.io/TopoStats/latest/>,
        <https://doi.org/10.64898/2026.05.06.723223> ;
    psdiDcatExt:installCommand "pip install topostats"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/topostats-r.svg> ;
    psdiDcatExt:operatingSystem "Operating System :: OS Independent"^^xsd:string ;
    psdiDcatExt:programmingLanguage "Programming Language :: Python :: 3; Programming Language :: Python :: 3.10; Programming Language :: Python :: 3.11"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/AFM-SPM/TopoStats> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: 'Whittle, S., Firth, T. A., Gamill, M. C., Wiggins, L., Shephard, N., Allwood, T., Catley, T. E., Pyne, A. L. B., (2026). Deep Learning-Enhanced TopoStats for the Automated Quantification of DNA and Complex Biomolecular Structures. bioRxiv 2026.05.06.723223. https://doi.org/10.64898/2026.05.06.723223' and 'Beton, J. G., Moorehead, R., Helfmann, L., Gray, R., Hoogenboom, B. W., Joseph, A. P., Topf, M., & Pyne, A. L. (2021). TopoStats - A program for automated tracing of biomolecules from AFM images. Methods, 193, 68-79. https://doi.org/10.1016/j.ymeth.2021.01.008'"^^xsd:string ;
    dcterms:creator <https://github.com/TFirth2>,
        <https://github.com/bobturneruk>,
        <https://github.com/tobyallwood>,
        <https://orcid.org/0000-0001-7499-3867>,
        <https://orcid.org/0000-0001-8301-6857>,
        <https://orcid.org/0000-0002-2658-8987>,
        <https://orcid.org/0000-0002-8919-2701>,
        <https://orcid.org/0000-0003-4615-2379>,
        <https://orcid.org/0009-0007-3250-5299>,
        <https://orcid.org/0009-0008-9164-9513>,
        <https://orcid.org/0009-0008-9452-5719> ;
    dcterms:description "TopoStats is a Python toolkit that automates the processing and analysis of Atomic Force Microscopy (AFM) data. It batch processes raw AFM files to identify molecules or other features, trace their shapes, and generate image outputs at each stage of the workflow. The software produces rich quantitative measurements in both tabular and graphical formats, and is developed in line with FAIR research software principles to support transparent, reproducible AFM analysis."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/e03c049a-fac0-4c00-8f71-a61f45d22d4d"^^xsd:string ;
    dcterms:issued "2019-01-29T15:00:56+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/GPL-3.0-only.html>,
        <https://spdx.org/licenses/LGPL-3.0-only.html> ;
    dcterms:modified "2026-03-30T15:18:34+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "TopoStats: Batch Processing Atomic Force Microscopy (AFM) Images"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/AFM-SPM/TopoStats/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/3e2af553-056d-4c3c-be77-ef13a90c286a> ;
    dcat:keyword "AFM"^^xsd:string,
        "Atomic Force Microscopy"^^xsd:string,
        "DNA"^^xsd:string,
        "batch processing"^^xsd:string,
        "deep learning"^^xsd:string,
        "materials science"^^xsd:string,
        "perovskites"^^xsd:string,
        "polymers"^^xsd:string,
        "proteins"^^xsd:string,
        "structural biology"^^xsd:string ;
    dcat:landingPage <https://pypi.org/project/topostats> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/0c67e976-ff93-4ca9-8ec7-ac06876e3e41>,
        <http://data.europa.eu/8mn/euroscivoc/995f4448-d135-4ba0-925f-e7afa18a0d0e> ;
    dcat:version "2.4.0"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/f85c7c18-28b4-4efb-8edd-33d472683905> a psdiDcatExt:Tool ;
    rdfs:label "DSync (Data Transfer and Synchronisation) Container (SIF format)"^^xsd:string ;
    psdiDcatExt:deliveryFormat <https://www.iana.org/assignments/media-types/application/vnd.docker.distribution.manifest.v2+json> ;
    psdiDcatExt:developmentStatus "Development Status :: 3 - Alpha"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:downloadURL <https://ghcr.io/psdi-uk/data-transfer-container/data-transfer-sif> ;
    psdiDcatExt:furtherInformation <https://github.com/PSDI-UK/data-transfer-container/blob/main/README.md> ;
    psdiDcatExt:installCommand "apptainer pull oras://ghcr.io/psdi-uk/data-transfer-container/data-transfer-sif:latest"^^xsd:string ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/containerImageRegistry-r.svg> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Unix Shell"^^xsd:string ;
    psdiDcatExt:repositoryURL <https://github.com/PSDI-UK/data-transfer-container> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Amali Pawula Hewage and Tom Underwood. DSync (Data Transfer and Synchronisation) Container (SIF format). Online. Version 0.0.11. Physical Sciences Data Infrastructure (PSDI), 05 January 2025. Available from: https://resources.psdi.ac.uk/tool/f85c7c18-28b4-4efb-8edd-33d472683905. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-6431-0612>,
        <http://www.linkedin.com/in/amali-shashiprabha-rajapaksha> ;
    dcterms:description "Transferring data is crucial for researchers to share information with colleagues and back up their work. However, setting up specialized software for this can be challenging. The Data Transfer and Synchronisation (DSync) tool simplifies this process by bundling the necessary software for transferring data to and from S3 storage - commonly used in cloud computing - into a single container image which can be run using Apptainer and Singularity. This makes it easier for researchers to manage data transfers without having to install and configure the software themselves."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/f85c7c18-28b4-4efb-8edd-33d472683905"^^xsd:string ;
    dcterms:issued "2025-01-05T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/0BSD.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "DSync (Data Transfer and Synchronisation) Container (SIF format)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/PSDI-UK/data-transfer-container/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91> ;
    dcat:keyword "Apptainer"^^xsd:string,
        "FAIR"^^xsd:string,
        "S3"^^xsd:string,
        "Singularity"^^xsd:string,
        "container"^^xsd:string,
        "container image"^^xsd:string,
        "data sharing"^^xsd:string,
        "data transfer"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/data-transfer-container> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c> ;
    dcat:version "0.0.11"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/f988614a-ab07-4fb6-b0ee-83f19024399d> a psdiDcatExt:Tool ;
    rdfs:label "abcd (MLIP)"^^xsd:string ;
    psdiDcatExt:displayPriority 2.3e+00 ;
    psdiDcatExt:furtherInformation <http://libatoms.github.io/abcd/> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/mlip-r.svg> ;
    psdiDcatExt:repositoryURL <http://github.com/libAtoms/abcd/> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Gábor Csányi. abcd, Data Management for Machine Learning Interatomic Potentials (MLIP). Online. 31 March 2019. Available from: https://resources.psdi.ac.uk/tool/f988614a-ab07-4fb6-b0ee-83f19024399d. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0002-8180-2034> ;
    dcterms:description "abcd, Data Management for Machine Learning Interatomic Potentials (MLIP), offers a suite of tools that allow users to programmatically import data from a repository and utilize it on their local infrastructure. This enables exploration of data in ways that would be too resource-intensive for a general service. Designed specifically for machine-learned interatomic potentials, abcd supports both OpenSearch and MongoDB as backend options, giving users flexibility in their setup. The tool is developed in collaboration with the University of Cambridge."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/f988614a-ab07-4fb6-b0ee-83f19024399d"^^xsd:string ;
    dcterms:issued "2019-03-31T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "abcd, Data Management for Machine Learning Interatomic Potentials (MLIP)"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <https://github.com/libAtoms/abcd/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/aa3bd192-f865-45fd-9d0b-b6a9d6071992> ;
    dcat:keyword "MLIP"^^xsd:string,
        "Machine Learning Interatomic Potentials"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "abcd"^^xsd:string ;
    dcat:landingPage <http://github.com/libAtoms/abcd> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d> .

<http://metadata.psdi.ac.uk/psdi-dcat/tool/fa4cf273-773f-48b3-aace-7aebdbc27306> a psdiDcatExt:Tool ;
    rdfs:label "Thematic portal code"^^xsd:string ;
    psdiDcatExt:developmentStatus "Development Status :: 4 - Beta"^^xsd:string ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/catalysisDataInfrastructure-r.png> ;
    psdiDcatExt:programmingLanguage "Programming Language :: Ruby"^^xsd:string ;
    psdiDcatExt:repositoryURL <http://github.com/UK-Catalysis-Hub/ukcathubapp> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Abraham Nieva De La Hidalga. Thematic Portal Code. Online. Version 1.0. 30 March 2025. Available from: https://resources.psdi.ac.uk/tool/fa4cf273-773f-48b3-aace-7aebdbc27306. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0000-0001-7348-7612> ;
    dcterms:description "The code for the thematic portal is open source, enabling communities to customize it to meet their specific needs. Its flexibility allows for rapid deployment and personalization, including logos, custom headings, and tailored functionality. The open-source licensing ensures communities can download, modify, and adapt the code further. We offer support for deployment on institutional servers or commercial platforms."^^xsd:string ;
    dcterms:identifier "psdiDcat:tool/fa4cf273-773f-48b3-aace-7aebdbc27306"^^xsd:string ;
    dcterms:issued "2025-03-30T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Thematic Portal Code"^^xsd:string ;
    dcterms:type dcmitype:Software ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <http://github.com/UK-Catalysis-Hub/ukcathubapp/issues> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/c670ea46-1db5-4439-9fef-a922c6452ebb> ;
    dcat:keyword "PSDI-pathfinder"^^xsd:string,
        "collaboration links"^^xsd:string,
        "publishing statistics"^^xsd:string,
        "research domain clustering"^^xsd:string,
        "research performance indicators"^^xsd:string ;
    dcat:landingPage <http://github.com/UK-Catalysis-Hub/ukcathubapp> ;
    dcat:theme <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> ;
    dcat:version "1.0"^^xsd:string .

<http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Groups/index.html> a dcterms:Standard ;
    rdfs:label "MMCIF"^^xsd:string .

<http://openmaterialsdb.se> a foaf:Document ;
    rdfs:label "OPTIMADE homepage for Open Materials Database (omdb) production database"^^xsd:string .

<http://orcid.org/0000-0001-5432-5597> a foaf:Agent ;
    foaf:name "Keith Butler"^^xsd:string .

<http://orcid.org/0000-0001-6162-8895> a foaf:Agent ;
    foaf:name "Dr. George T. Williams"^^xsd:string .

<http://orcid.org/0000-0001-9492-6143> a foaf:Agent ;
    foaf:name "Lisa J. White"^^xsd:string .

<http://orcid.org/0000-0001-9513-2468> a foaf:Agent ;
    foaf:name "Dr. Nicole Jung"^^xsd:string .

<http://orcid.org/0000-0002-0487-3947> a foaf:Agent ;
    foaf:name "Dr. Pierre Tremouilhac"^^xsd:string .

<http://orcid.org/0000-0002-1406-8802> a foaf:Agent ;
    foaf:name "Jennifer R. Hiscock"^^xsd:string .

<http://orcid.org/0000-0002-1692-6778> a foaf:Agent ;
    foaf:name "Dr. An Nguyen"^^xsd:string .

<http://orcid.org/0000-0002-1857-1085> a foaf:Agent ;
    foaf:name "David Mason"^^xsd:string .

<http://orcid.org/0000-0002-3004-785X> a foaf:Agent ;
    foaf:name "Reinhard Maurer"^^xsd:string .

<http://orcid.org/0000-0002-3706-2905> a foaf:Agent ;
    foaf:name "Dominique F. Chu"^^xsd:string .

<http://orcid.org/0000-0002-3963-5076> a foaf:Agent ;
    foaf:name "Ioan-Bogdan Magdău"^^xsd:string .

<http://orcid.org/0000-0002-4261-9886> a foaf:Agent ;
    foaf:name "Dr. Yu-Chieh Huang"^^xsd:string .

<http://orcid.org/0000-0002-4486-3321> a foaf:Agent ;
    foaf:name "Alex Ganose"^^xsd:string .

<http://orcid.org/0000-0002-5035-7978> a foaf:Agent ;
    foaf:name "Dr. Felix Bach"^^xsd:string .

<http://orcid.org/0000-0002-6279-7823> a foaf:Agent ;
    foaf:name "Patrick Austin"^^xsd:string .

<http://orcid.org/0000-0002-9772-0455> a foaf:Agent ;
    foaf:name "Chia-Lin Lin"^^xsd:string .

<http://orcid.org/0000-0002-9971-6118> a foaf:Agent ;
    foaf:name "Nyasha Allen"^^xsd:string .

<http://orcid.org/0000-0002-9976-4507> a foaf:Agent ;
    foaf:name "Pei-Chi Huang"^^xsd:string .

<http://orcid.org/0000-0003-0832-4475> a foaf:Agent ;
    foaf:name "Helena J. Shepherd"^^xsd:string .

<http://orcid.org/0000-0003-2502-5274> a foaf:Agent ;
    foaf:name "Daniel P. Mulvihill"^^xsd:string .

<http://orcid.org/0000-0003-4845-3191> a foaf:Agent ;
    foaf:name "Prof. Stefan Bräse"^^xsd:string .

<http://orcid.org/0009-0001-7735-0100> a foaf:Agent ;
    foaf:name "Mehmet Giritli"^^xsd:string .

<http://orcid.org/0009-0005-0461-1436> a foaf:Agent ;
    foaf:name "Joseph Hart"^^xsd:string .

<http://psdi-uk.github.io/docusaurus-pages/docs/guidance/psdi-resources/cross-data-search/> a rdfs:Resource ;
    rdfs:label "Using PSDI Cross Data Search"^^xsd:string .

<http://ror.org/04t3en479/> a foaf:Agent ;
    foaf:name "Karlsruhe Institute of Technology"^^xsd:string .

spdx:d4e4247 a spdx:ChecksumAlgorithm ;
    rdfs:label "checksumAlgorithm_sha256"^^xsd:string .

<http://web-csd.psdi.ac.uk> a foaf:Document ;
    rdfs:label "WebCSD"^^xsd:string .

<http://web-csd.psdi.ac.uk/> a rdfs:Resource ;
    rdfs:label "WebCSD"^^xsd:string .

<http://www.ccdc.cam.ac.uk/support-and-resources/> a rdfs:Resource ;
    rdfs:label "CCDC Support and resources"^^xsd:string .

<http://www.ccpnc.ac.uk/docs/magres/magres-format.pdf> a dcterms:Standard ;
    rdfs:label "magres"^^xsd:string .

<http://www.data-revival.com/> a rdfs:Resource ;
    rdfs:label "PSDI Data Revival service"^^xsd:string .

<http://www.ddbst.com/> a foaf:Agent ;
    foaf:name "Dortmund Data Bank Software & Separation Technology GmbH"^^xsd:string .

<http://www.linkedin.com/in/andrew-harper-654456241> a foaf:Agent ;
    foaf:name "Andrew Harper"^^xsd:string .

<http://www.linkedin.com/in/ben-wilson-kent> a foaf:Agent ;
    foaf:name "Ben Wilson"^^xsd:string .

<http://www.linkedin.com/in/christina-mellor-78568374> a foaf:Agent ;
    foaf:name "Chris Mellor"^^xsd:string .

<http://www.linkedin.com/in/jessica-boles-a67791194> a foaf:Agent ;
    foaf:name "Jessica E. Boles"^^xsd:string .

<http://www.linkedin.com/in/kendrickng1> a foaf:Agent ;
    foaf:name "Kendrick K. L. Ng"^^xsd:string .

<http://www.linkedin.com/in/laura-blackholly-74409482> a foaf:Agent ;
    foaf:name "Laura R. Blackholly"^^xsd:string .

<http://www.linkedin.com/in/rebecca-ellaby> a foaf:Agent ;
    foaf:name "Rebecca J. Ellaby"^^xsd:string .

<http://www.linkedin.com/in/stephen-wilson-017a7150> a foaf:Agent ;
    foaf:name "Steven M Wilson"^^xsd:string .

<http://www.optimade.org> a foaf:Document ;
    rdfs:label "OPTIMADE website"^^xsd:string .

<http://www.optimade.org/> a foaf:Agent ;
    foaf:name "OPTIMADE"^^xsd:string .

<http://www.optimade.org/contributors/> a foaf:Agent ;
    foaf:name "The OPTIMADE Consortium"^^xsd:string .

<http://www.optimade.org/resources> a rdfs:Resource ;
    rdfs:label "OPTIMADE Resources"^^xsd:string .

<http://www.psdi.ac.uk> a foaf:Document ;
    rdfs:label "PSDI"^^xsd:string .

<http://www.wwpdb.org/documentation/file-format-content/format32/v3.2.html> a dcterms:Standard ;
    rdfs:label "PDB"^^xsd:string .

<http://xerte.cardiff.ac.uk/play_22519> a foaf:Document ;
    rdfs:label "Importing an RO-Crate"^^xsd:string .

<https://aflow.org> a foaf:Document ;
    rdfs:label "OPTIMADE homepage for AFLOW"^^xsd:string .

<https://bioblend.readthedocs.io> a rdfs:Resource ;
    rdfs:label "BioBlend documentation"^^xsd:string .

<https://ccp-nc.github.io/magresview-2> a foaf:Document ;
    rdfs:label "MagresView"^^xsd:string .

<https://ccp-nc.github.io/magresview-2/> a rdfs:Resource ;
    rdfs:label "MagresView"^^xsd:string .

<https://cross-domain-interoperability-framework.github.io/cdifbook/metadata/discovery.html> a dcterms:Standard ;
    rdfs:label "CDIF_core_discovery_1.0"^^xsd:string .

<https://data-collections.psdi.ac.uk/communities/tem-particlesdb/about> a rdfs:Resource ;
    rdfs:label "About page for TEM-ParticlesDB"^^xsd:string .

<https://data-search.psdi.ac.uk> a foaf:Document ;
    rdfs:label "PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-product> a foaf:Document ;
    rdfs:label "Access ChASe"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-product/> a rdfs:Resource ;
    rdfs:label "Search ChASe in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance/all-substance?db=psdi.cathub-datasets> a rdfs:Resource ;
    rdfs:label "Search Catalysis Data Infrastructure Data Objects in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance/all-substance?db=psdi.cathub-publications> a rdfs:Resource ;
    rdfs:label "Search Catalysis Data Infrastructure Publications in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance/all-substance?db=psdi.stfc-open> a rdfs:Resource ;
    rdfs:label "Search STFC Open Data in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance/molecule?db=psdi.chemotion> a rdfs:Resource ;
    rdfs:label "Search Chemotion in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance/molecule?db=psdi.pchprop> a foaf:Document ;
    rdfs:label "Search PChProp at PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=aflow.aflow> a foaf:Document ;
    rdfs:label "Search AFLOW in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=alexandria.alexandria-pbe> a foaf:Document ;
    rdfs:label "Search alexandria in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=alexandria.alexandria-pbesol> a foaf:Document ;
    rdfs:label "Search alexandria in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=cod.cod> a foaf:Document ;
    rdfs:label "Search Crystallography Open Database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=matterverse.matterverse> a foaf:Document ;
    rdfs:label "Search Matterverse in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.2dtopo> a foaf:Document ;
    rdfs:label "Search 2D topological insulators in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.autowannier> a foaf:Document ;
    rdfs:label "Search Automated high-throughput Wannierisation in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.curated-cofs> a foaf:Document ;
    rdfs:label "Search CURATED covalent organic frameworks database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.mc2d> a foaf:Document ;
    rdfs:label "Search MC2D - Materials Cloud two-dimensional crystals database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.mc3d-pbe-v1> a foaf:Document ;
    rdfs:label "Search MC3D (PBE-v1) - Materials Cloud 3D Structures Database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.mc3d-pbesol-v1> a foaf:Document ;
    rdfs:label "Search MC3D (PBEsol-v1) - Materials Cloud 3D Structures Database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.mc3d-pbesol-v2> a foaf:Document ;
    rdfs:label "Search MC3D (PBEsol-v2) - Materials Cloud 3D Structures Database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.pyrene-mofs> a foaf:Document ;
    rdfs:label "Search Pyrene-based metal organic frameworks in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.stoceriaitf> a foaf:Document ;
    rdfs:label "Search SrTiO3-CeO2 interfaces in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mcloud.tin-antimony-sulfoiodide> a foaf:Document ;
    rdfs:label "Search Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3 in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mp.mp> a foaf:Document ;
    rdfs:label "Search The Materials Project in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mpdd.mpdd> a foaf:Document ;
    rdfs:label "Search Material-Property-Descriptor Database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=mpds.mpds> a foaf:Document ;
    rdfs:label "Search Materials Platform for Data Science in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=nmd.nmd> a foaf:Document ;
    rdfs:label "Search novel materials discovery (NOMAD) in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=odbx.gnome> a foaf:Document ;
    rdfs:label "Search Google DeepMind's Gnome Dataset in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=odbx.odbx_main> a foaf:Document ;
    rdfs:label "Search odbx in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=odbx.odbx_misc> a foaf:Document ;
    rdfs:label "Search Miscellaneous Materials Discovery Data in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=omdb.omdb_production> a foaf:Document ;
    rdfs:label "Search Open Materials Database (omdb) production database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=oqmd.oqmd> a foaf:Document ;
    rdfs:label "Search The OQMD in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=tcod.tcod> a foaf:Document ;
    rdfs:label "Search Theoretical Crystallography Open Database in PSDI Cross Data Search"^^xsd:string .

<https://data-search.psdi.ac.uk/find-a-substance?db=twodmatpedia.twodmatpedia> a foaf:Document ;
    rdfs:label "Search 2DMatpedia in PSDI Cross Data Search"^^xsd:string .

<https://dechema.de/en/detherm.html> a rdfs:Resource ;
    rdfs:label "About DETHERM"^^xsd:string .

<https://doi.org/10.5258/SOTON/PSDI0001> a foaf:Document ;
    rdfs:label "Resurrecting SHG Case Study"^^xsd:string .

<https://doi.org/10.5281/zenodo.18256918> a foaf:Document ;
    rdfs:label "Use of OneNote as an ELN in undergraduate teaching labs at the University of Southampton in the department of Chemistry and Chemical Engineering Case Study"^^xsd:string .

<https://edata.stfc.ac.uk/info/edata-guidance> a rdfs:Resource ;
    rdfs:label "eData Guidance"^^xsd:string .

<https://eln-finder.ulb.tu-darmstadt.de/info/page/about> a rdfs:Resource ;
    rdfs:label "About ELN Finder"^^xsd:string .

<https://ghcr.io/psdi-uk/data-transfer-container/data-transfer> a rdfs:Resource ;
    rdfs:label "data-transfer-container download url"^^xsd:string .

<https://ghcr.io/psdi-uk/data-transfer-container/data-transfer-sif> a rdfs:Resource ;
    rdfs:label "data-transfer-container download url"^^xsd:string .

<https://ghcr.io/psdi-uk/dlmonte-container/dlmonte> a rdfs:Resource ;
    rdfs:label "dlmonte-container download url"^^xsd:string .

<https://ghcr.io/psdi-uk/dlmonte-container/dlmonte-sif> a rdfs:Resource ;
    rdfs:label "dlmonte-container download url"^^xsd:string .

<https://ghcr.io/psdi-uk/metadise-container/metadise> a rdfs:Resource ;
    rdfs:label "metadise-container download url"^^xsd:string .

<https://ghcr.io/psdi-uk/metadise-container/metadise-sif> a rdfs:Resource ;
    rdfs:label "metadise-container download url"^^xsd:string .

<https://github.com/AFM-SPM/TopoStats> a rdfs:Resource ;
    rdfs:label "TopoStats Github Repository"^^xsd:string .

<https://github.com/C-Bone-UCL/CrystaLLM-pi> a foaf:Document ;
    rdfs:label "CrystaLLM-pi github repository"^^xsd:string .

<https://github.com/C-Bone-UCL/CrystaLLM-pi/> a rdfs:Resource ;
    rdfs:label "CrystaLLM-pi github repository"^^xsd:string .

<https://github.com/C-Bone-UCL/CrystaLLM-pi/tree/main/docker> a rdfs:Resource ;
    rdfs:label "CrystaLLM-pi Docker files in github repository"^^xsd:string .

<https://github.com/OrganicAI-Lab/PSDI_Benchmark_Set_1500/blob/main/README.md> a rdfs:Resource ;
    rdfs:label "README for PSDI_Benchmark_Set_1500 github repository"^^xsd:string .

<https://github.com/PSDI-UK/crystallm-pi-webapp-deployment/blob/main/README.md> a rdfs:Resource ;
    rdfs:label "CrystaLLM-pi Docker Container registry README"^^xsd:string .

<https://github.com/PSDI-UK/psdi-datasets> a foaf:Document ;
    rdfs:label "psdi-datasets github repository"^^xsd:string .

<https://github.com/PSDI-UK/psdi-datasets/blob/main/CMC%20dataset.zip> a foaf:Document ;
    rdfs:label "CMC_Collection in github repository"^^xsd:string .

<https://github.com/PSDI-UK/psdi-datasets/blob/main/datasets.zip> a rdfs:Resource ;
    rdfs:label "Physical_Chemistry_Properties_Data_Collection zip file"^^xsd:string .

<https://github.com/PSDI-UK/psdi-datasets/raw/refs/heads/main/CMC%20dataset.zip> a rdfs:Resource ;
    rdfs:label "NIST_Table_of_Critical_Micelle_Concentration_Values"^^xsd:string .

<https://github.com/PSDI-UK/psdi-datasets/tree/main/Data_Collection_DataSets> a foaf:Document ;
    rdfs:label "psdi-datasets github repository"^^xsd:string .

<https://github.com/TFirth2> a foaf:Agent ;
    foaf:name "Tobias Firth"^^xsd:string .

<https://github.com/bobturneruk> a foaf:Agent ;
    foaf:name "Robert Turner"^^xsd:string .

<https://github.com/ddmms/ml-peg/blob/main/README.md> a rdfs:Resource ;
    rdfs:label "ML-PEG github repository readme"^^xsd:string .

<https://github.com/ml-evs/optimade-gnome> a foaf:Document ;
    rdfs:label "OPTIMADE homepage for Google DeepMind's Gnome Dataset"^^xsd:string .

<https://github.com/ml-evs/optimade-misc-datasets> a foaf:Document ;
    rdfs:label "OPTIMADE homepage for Miscellaneous Materials Discovery Data"^^xsd:string .

<https://github.com/stfc/aiida-mlip/blob/main/README.md> a rdfs:Resource ;
    rdfs:label "aiida-mlip github repository README"^^xsd:string .

<https://github.com/stfc/janus-core/blob/main/README.md> a rdfs:Resource ;
    rdfs:label "janus-core github repository README"^^xsd:string .

<https://github.com/tobyallwood> a foaf:Agent ;
    foaf:name "Toby Allwood"^^xsd:string .

<https://gitlab.com/suturina-group/simpnmr> a rdfs:Resource ;
    rdfs:label "SimpNMR GitLab repository"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/> a rdfs:Resource ;
    rdfs:label "PSDI Knowledge Base"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/category/metadata> a foaf:Document ;
    rdfs:label "Metadata"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/category/psdi-resources> a foaf:Document ;
    rdfs:label "PSDI Resources"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/category/psdi-subscribed-resources> a rdfs:Resource ;
    rdfs:label "PSDI KnowledgeBase Guidance about PSDI Subscribed Resources"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/category/research-data-management> a foaf:Document ;
    rdfs:label "Research Data Management"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/category/sharing-data-and-fair> a foaf:Document ;
    rdfs:label "Sharing Data and FAIR"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/psdi-resources/cross-data-search/> a rdfs:Resource ;
    rdfs:label "Using Cross Data Search"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/psdi-resources/data-sources/chase> a rdfs:Resource ;
    rdfs:label "PSDI Knowledge Base article about ChASe"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/psdi-resources/data-sources/propersea> a rdfs:Resource ;
    rdfs:label "PSDI Knowledge Base article about Propersea"^^xsd:string .

<https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/psdi-resources/data-sources/subscribed/detherm> a rdfs:Resource ;
    rdfs:label "PSDI Knowledge Base article about DETHERM"^^xsd:string .

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<https://pypi.org/project/topostats> a foaf:Document ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/mlip-t-janusCore.png> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/organicToolkit-r.png> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/organicToolkit_t_t2Glorius.png> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdi-s-moodle.png> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdi.png> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdiCrossSearchData-d-chase.svg> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdiCrossSearchData-d-stfcOpenData.png> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdiSubscribedResources-d-icsd.png> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdiSubscribedResources-r.svg> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdiSubscribedResources-s-detherm.svg> a rdfs:Resource ;
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<https://ror.org/000gm1k91/> a foaf:Agent ;
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<https://ror.org/00zbfm828/> a foaf:Agent ;
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<https://ror.org/01eezs655/> a foaf:Agent ;
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<https://ror.org/049px0x49/> a foaf:Agent ;
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<https://ror.org/04qtj9h94/> a foaf:Agent ;
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<https://ror.org/05ggn0a85/> a foaf:Agent ;
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<https://training.galaxyproject.org> a foaf:Document ;
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<https://www.archie-west.ac.uk/> a foaf:Agent ;
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<https://www.ccdc.cam.ac.uk/support-and-resources/hosted-services/> a rdfs:Resource ;
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<https://www.chemotion-repository.net> a foaf:Document ;
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<https://www.flowbatterydata.org> a foaf:Document ;
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<https://www.materialscloud.org/explore/tin-antimony-sulfoiodide> a foaf:Document ;
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<https://www.researchobject.org/ro-crate/> a dcterms:Standard ;
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<http://data-collections.psdi.ac.uk> a rdfs:Resource,
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<http://data-conversion.psdi.ac.uk> a foaf:Document ;
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<http://github.com/CCP-NC/magresview-2/issues> a vcard:Kind ;
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<http://github.com/CCP-NC/magresview-2/tree/main> a rdfs:Resource,
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<http://github.com/CCP-NC/soprano/issues> a vcard:Kind ;
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<http://github.com/Materials-Consortia/OPTIMADE/issues> a vcard:Kind ;
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<http://github.com/ccpbiosim/aiida-amber/issues> a vcard:Kind ;
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<http://github.com/ccpbiosim/aiida-gromacs/issues> a vcard:Kind ;
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<http://github.com/stfc/aiida-mlip> a rdfs:Resource,
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<http://github.com/stfc/janus-core> a rdfs:Resource,
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<http://iupac.org/what-we-do/databases/solubility-data-series/> a foaf:Agent ;
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<http://labs.futureworlds.com/data-revival/> a foaf:Agent ;
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<http://materialsgalaxy.stfc.ac.uk> a foaf:Document ;
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<http://materialsgalaxy.stfc.ac.uk/api/docs> a rdfs:Resource,
        foaf:Document ;
    rdfs:label "Galaxy API"^^xsd:string .

<http://materialsgalaxy.stfc.ac.uk/tours> a rdfs:Resource ;
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<http://metadata.psdi.ac.uk/psdi-dcat/data/01c14e6c-7dd2-4e25-96f2-75bb02400ed6> a dcat:Dataset ;
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    dcterms:title "Propersea (Property Prediction)"^^xsd:string ;
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    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
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    dcat:keyword "IUPAC name"^^xsd:string,
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        "logP"^^xsd:string,
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        "molecule"^^xsd:string,
        "polarizability"^^xsd:string,
        "predicted property"^^xsd:string,
        "solubility"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk/find-a-substance/molecule?db=psdi.propersea> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/2d07f15f-2b3a-45d7-a246-411d3a061f15> ;
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    dcterms:identifier "psdiDcat:data/771d2ae4-7f19-4258-b144-dc212cef6e43"^^xsd:string ;
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    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/> ;
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    dcterms:title "Data to Knowledge Community Data Collections"^^xsd:string ;
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    dcterms:modified "2026-03-05T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Atomic Force Microscopy Database (AFMDB)"^^xsd:string ;
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<http://metadata.psdi.ac.uk/psdi-dcat/data/c7a5caf4-5417-4de3-b2a2-c16cc24e36cb> a dcat:Dataset ;
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    dcterms:identifier "psdiDcat:data/c7a5caf4-5417-4de3-b2a2-c16cc24e36cb"^^xsd:string ;
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    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
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    dcterms:title "Project M: Calcium Carbonate Diffraction Datasets With Fit and Parameter Data"^^xsd:string ;
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<http://metadata.psdi.ac.uk/psdi-dcat/data/e0e14403-1575-43db-a677-89aa515968e4> a dcat:Dataset ;
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    dcterms:bibliographicCitation "Please cite: Science and Technology Facilities Council and University of Southampton. Chemical Availability Search (ChASe). Online. Version 1.0.0. 27 September 2020. Available from: https://resources.psdi.ac.uk/data/e0e14403-1575-43db-a677-89aa515968e4. [accessed YYYY-MM-DD]."^^xsd:string ;
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Check the supplier's website for the most up to date product information."""^^xsd:string ;
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    dcterms:title "Chemical Availability Search (ChASe)"^^xsd:string ;
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    dcat:keyword "PSDS"^^xsd:string,
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        "commercial"^^xsd:string,
        "price"^^xsd:string,
        "supplier"^^xsd:string ;
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For users who want to reproduce or extend the workflow, the repository also includes Jupyter notebooks for segmenting TEM videos, with or without particle tracking, and scripts for running the full method outside the GUI. These materials allow researchers to explore how the segmentation models were trained, adapt the workflow to their own data, or generate additional synthetic datasets for further model development."""^^xsd:string ;
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<http://www.aatbio.com/data-sets/boiling-point-bp-and-melting-point-mp-reference-table/> a foaf:Agent ;
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<https://crystallm-pi.psdi.ac.uk> a rdfs:Resource,
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<https://data-collections.psdi.ac.uk/communities/simpnmr_db> a rdfs:Resource,
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<https://github.com/OrganicAI-Lab/PSDI_Benchmark_Set_1500/issues> a vcard:Kind ;
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<https://github.com/PSDI-UK/data-collections-API/issues> a vcard:Kind ;
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<https://github.com/PSDI-UK/dlmonte-container/blob/main/README.md> a rdfs:Resource ;
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<https://github.com/libAtoms/abcd/issues> a vcard:Kind ;
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<https://github.com/stfc/janus-core/issues> a vcard:Kind ;
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<https://guidance.psdi.ac.uk/docusaurus-pages> a foaf:Document ;
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<https://index.psdi.ac.uk/optimade/pchprop> a rdfs:Resource ;
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<https://kermodegroup.github.io/ase_uhal/> a rdfs:Resource ;
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<https://nomad-lab.eu/prod/v1/optimade/> a rdfs:Resource ;
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<https://optimade.materialscloud.org/main/curated-cofs> a rdfs:Resource ;
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    dcat:contactPoint <http://github.com/UK-Catalysis-Hub/ukcathubapp/issues> ;
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<http://www.youtube.com/c/galaxyproject> a rdfs:Resource ;
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<https://data-collections.psdi.ac.uk/communities/ai-ready-datasets> a rdfs:Resource,
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<https://github.com/AMCLab/TEMPOS/issues> a vcard:Kind ;
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<https://github.com/PSDI-UK/data-transfer-container/issues> a vcard:Kind ;
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<https://github.com/PSDI-UK/metadise-container/issues> a vcard:Kind ;
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<https://github.com/kermodegroup/ase_uhal/issues> a vcard:Kind ;
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<https://github.com/psdi-uk/dlmonte-container/issues> a vcard:Kind ;
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<https://github.com/stfc/aiida-mlip/issues> a vcard:Kind ;
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<https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/partner-projects/benchmarkset1500/> a rdfs:Resource ;
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<https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/psdi-resources/data-sources/subscribed/csd#using-the-csd-remote-desktop> a rdfs:Resource,
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<https://orcid.org/0000-0002-4831-9489> a foaf:Agent ;
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<https://orcid.org/0009-0002-4762-5852> a foaf:Agent ;
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<https://orcid.org/0009-0006-9138-9585> a foaf:Agent ;
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<https://orcid.org/0009-0008-9164-9513> a foaf:Agent ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/ccdc-r.png> a rdfs:Resource ;
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<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/digitalLabNotebooks-r.svg> a rdfs:Resource ;
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<https://ror.org/057g20z61/> a foaf:Agent ;
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<https://www.materialscloud.org/discover/mc3d> a foaf:Document ;
    rdfs:label "OPTIMADE homepage for MC3D (PBE-v1) - Materials Cloud 3D Structures Database"^^xsd:string,
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        "OPTIMADE homepage for MC3D (PBEsol-v2) - Materials Cloud 3D Structures Database"^^xsd:string .

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<http://metadata.psdi.ac.uk/psdi-dcat/data/44160b2f-5938-442e-9f0a-652eb55d1c2b> a dcat:Dataset ;
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        <http://metadata.psdi.ac.uk/psdi-dcat/data/44160b2f-5938-442e-9f0a-652eb55d1c2b>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/a7c82670-d2e2-46c6-920a-74294289aa34> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:keyword "LogS"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "boiling points"^^xsd:string,
        "critical micelle concentration"^^xsd:string,
        "electronic supplementary information"^^xsd:string,
        "henrys law constants"^^xsd:string,
        "melting points"^^xsd:string,
        "mole fractions"^^xsd:string,
        "second harmonic generation"^^xsd:string,
        "solubility"^^xsd:string ;
    dcat:landingPage <https://github.com/PSDI-UK/psdi-datasets> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/57ae94b9-b0e2-4066-b910-3b58c015c17e>,
        <http://data.europa.eu/8mn/euroscivoc/995f4448-d135-4ba0-925f-e7afa18a0d0e>,
        <http://data.europa.eu/8mn/euroscivoc/bce870dd-43f3-4656-8866-d76b0d71f5b8> .

<http://orcid.org/0000-0001-5404-6934> a foaf:Agent ;
    foaf:name "Samuel Munday"^^xsd:string .

<http://orcid.org/0009-0004-9147-3475> a foaf:Agent ;
    foaf:name "Jacob Wilkins"^^xsd:string .

<http://orcid.org/0009-0009-9897-333X> a foaf:Agent ;
    foaf:name "Thomas Allam"^^xsd:string .

<http://www.ccpnc.ac.uk/contact/> a vcard:Kind ;
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<https://chemrxiv.org/doi/full/10.26434/chemrxiv.15001463/v1> a rdfs:Resource ;
    rdfs:label "Ab initio-assisted analysis of NMR data of paramagnetic metal complexes in solution"^^xsd:string .

<https://github.com/PSDI-UK/data-transfer-container> a rdfs:Resource,
        foaf:Document ;
    rdfs:label "data-transfer-container github repository"^^xsd:string .

<https://github.com/PSDI-UK/dlmonte-container> a rdfs:Resource,
        foaf:Document ;
    rdfs:label "dlmonte-container github repository"^^xsd:string .

<https://github.com/PSDI-UK/metadise-container> a rdfs:Resource,
        foaf:Document ;
    rdfs:label "metadise-container github repository"^^xsd:string .

<https://orcid.org/0000-0001-5432-5597> a foaf:Agent ;
    foaf:name "Keith Butler"^^xsd:string .

<https://orcid.org/0000-0001-8283-2959> a foaf:Agent ;
    foaf:name "James W. Whipham"^^xsd:string .

<https://orcid.org/0000-0001-8414-9272> a foaf:Agent ;
    foaf:name "Simon J. Coles"^^xsd:string .

<https://orcid.org/0000-0001-8845-1719> a foaf:Agent ;
    foaf:name "Ricardo Grau-Crespo"^^xsd:string .

<https://orcid.org/0000-0001-9488-8204> a foaf:Agent ;
    foaf:name "Jon G. C. Kragskow"^^xsd:string .

<https://orcid.org/0000-0001-9929-726X> a foaf:Agent ;
    foaf:name "Tobias Bird"^^xsd:string .

<https://orcid.org/0000-0002-2514-5762> a foaf:Agent ;
    foaf:name "Julia Parker"^^xsd:string .

<https://orcid.org/0000-0002-4867-5635> a foaf:Agent ;
    foaf:name "Luis Antunes"^^xsd:string .

<https://orcid.org/0000-0002-8306-3634> a foaf:Agent ;
    foaf:name "Claire Murray"^^xsd:string .

<https://orcid.org/0000-0003-1583-254X> a foaf:Agent ;
    foaf:name "Bradley A. A. Martin"^^xsd:string .

<https://orcid.org/0000-0003-1721-9212> a foaf:Agent ;
    foaf:name "Cerys Willoughby"^^xsd:string .

<https://orcid.org/0000-0003-4407-1882> a foaf:Agent ;
    foaf:name "Elizaveta Suturina"^^xsd:string .

<https://orcid.org/0009-0002-7801-5272> a foaf:Agent ;
    foaf:name "Cyprien Bone"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/crystalLMpi-r.png> a rdfs:Resource ;
    rdfs:label "CrystaLLM-pi logo"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/simpNMR-r.png> a rdfs:Resource ;
    rdfs:label "simpNMR logo"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/tempos-r.png> a rdfs:Resource ;
    rdfs:label "TEMPOS logo"^^xsd:string .

<https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_originator> a rdfs:Resource ;
    rdfs:label "Originator"^^xsd:string .

<https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_principalInvestigator> a rdfs:Resource ;
    rdfs:label "Principal investigator"^^xsd:string .

<https://spdx.org/licenses/BSD-3-Clause.html> a dcterms:LicenseDocument ;
    rdfs:label "BSD-3-Clause"^^xsd:string .

<https://spdx.org/licenses/LGPL-3.0-only.html> a dcterms:LicenseDocument ;
    rdfs:label "LGPL-3.0"^^xsd:string .

<https://www.linkedin.com/in/ernestborysenko> a foaf:Agent ;
    foaf:name "Ernest Borysenko"^^xsd:string .

<https://www.linkedin.com/in/kuangdai-leng-669328157> a foaf:Agent ;
    foaf:name "Kuangdai Leng"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/081ec693-4e8c-46cb-b4d7-4deb186b534a> a skos:Concept ;
    skos:prefLabel "soft matter physics"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/1d61ac8a-6360-432d-9729-f180ba76f24b> a skos:Concept ;
    skos:prefLabel "molecular biology"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/623da52d-1079-4ebc-bfe9-3072181d2808> a skos:Concept ;
    skos:prefLabel "absorption spectroscopy"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/9e5be1eb-bf25-4136-a4e5-2c68aa7cd80a> a skos:Concept ;
    skos:prefLabel "organometallic chemistry"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/a0e8e102-e50a-4883-a021-733345a8f1b1> a skos:Concept ;
    skos:prefLabel "software development"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/data/07d83ee6-bad9-4c23-abea-ac70745b0803> a dcat:Dataset ;
    rdfs:label "Cambridge Structural Database (CSD)"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
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        <https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/psdi-resources/cross-data-search/>,
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    dcterms:accessRights <http://purl.org/coar/access_right/c_16ec> ;
    dcterms:accrualPeriodicity <http://purl.org/cld/freq/irregular> ;
    dcterms:bibliographicCitation """The preferred general citation to the Cambridge Structural Database is:
The Cambridge Structural Database
C. R. Groom, I. J. Bruno, M. P. Lightfoot and S. C. Ward, Acta Cryst. (2016). B72, 171-179
DOI: 10.1107/S2052520616003954"""^^xsd:string ;
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    dcterms:creator <http://ror.org/00zbfm828/> ;
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    dcterms:identifier "psdiDcat:data/07d83ee6-bad9-4c23-abea-ac70745b0803"^^xsd:string ;
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    dcterms:type dcmitype:Dataset ;
    adms:status <http://purl.org/adms/status/Completed> ;
    dcat:Distribution <http://metadata.psdi.ac.uk/psdi-dcat/distribution/822c7d92-76a0-49ba-ac98-4f00ec4b23ae> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:inCatalog <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/1c4e7833-32a5-45ce-8c89-b5678de085a5> ;
    dcat:keyword "CCDC"^^xsd:string,
        "Cambridge Crystallographic Data Centre"^^xsd:string,
        "CoreTrustSeal"^^xsd:string,
        "FAIR"^^xsd:string,
        "PSDS"^^xsd:string,
        "Physical Sciences Data-Science Service"^^xsd:string,
        "crystal structures"^^xsd:string,
        "experimental data"^^xsd:string,
        "materials science"^^xsd:string,
        "molecular design"^^xsd:string,
        "molecular geometry"^^xsd:string,
        "molecular interactions"^^xsd:string,
        "multi component"^^xsd:string,
        "physical sciences"^^xsd:string,
        "pure component"^^xsd:string,
        "structural chemistry"^^xsd:string ;
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    dcat:theme <http://data.europa.eu/8mn/euroscivoc/2d07f15f-2b3a-45d7-a246-411d3a061f15>,
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    psdiDcatExt:displayPriority 2e+00 ;
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    dcterms:creator <http://orcid.org/0000-0001-7348-7612> ;
    dcterms:description """The Catalysis Data Infrastructure (CDI) Data Objects resource provides access to the UK Catalysis Hub (UKCH) published data objects that support research outputs. Through the CDI Portal and the PSDI Cross Data Search, users can search, explore, and reuse these data resources.
In the Catalysis Data Infrastructure (CDI) knowledge graph, data objects are linked with researchers, institutions, publications, and research themes, fostering data discovery, highlighting collaborations, and supporting analysis of data-driven research. CDI Data Objects can be extended to include domain-specific data resources such as chemical entities, materials, or analytical methods."""^^xsd:string ;
    dcterms:identifier "psdiDcat:data/530ae29a-89eb-4562-b918-1fb66d8bfdb2"^^xsd:string ;
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    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:modified "2026-01-23T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Catalysis Data Infrastructure (CDI) Data Objects"^^xsd:string ;
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    dcat:contactPoint <http://github.com/UK-Catalysis-Hub/ukcathubapp/issues> ;
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    dcat:keyword "FAIR DO"^^xsd:string,
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        "publications"^^xsd:string,
        "publishing data"^^xsd:string ;
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    psdiDcatExt:displayPriority 2e+00 ;
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    dcterms:creator <http://orcid.org/0000-0001-7348-7612> ;
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    dcterms:identifier "psdiDcat:data/caca6b34-2c2a-41ab-a1b3-2b789cc76421"^^xsd:string ;
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    dcterms:identifier "psdiDcat:resource-theme/27774cac-6e13-4602-a547-ae5c68032a75"^^xsd:string ;
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        <https://spdx.org/licenses/MIT.html>,
        <https://spdx.org/licenses/ODC-By-1.0.html>,
        <https://spdx.org/licenses/PDDL-1.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Collaborative Computational Project for NMR Crystallography (CCP-NC)"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:DataService <http://metadata.psdi.ac.uk/psdi-dcat/service/17bd0bec-94e3-41f2-bae4-bcb8ccc0f7a3>,
        <http://metadata.psdi.ac.uk/psdi-dcat/service/1fc5c6f3-62cc-4087-a5e2-11497f161f27> ;
    dcat:Dataset <http://metadata.psdi.ac.uk/psdi-dcat/data/7e871747-1bd3-4abf-8fe3-dc4ec55b3771> ;
    dcat:contactPoint <http://www.ccpnc.ac.uk/contact/> ;
    dcat:keyword "Crystallography"^^xsd:string,
        "DFT"^^xsd:string,
        "Magres"^^xsd:string,
        "NMR"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "SSNMR"^^xsd:string ;
    dcat:landingPage <http://www.ccpnc.ac.uk/database> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1>,
        <http://data.europa.eu/8mn/euroscivoc/7aca9814-d7a5-43b2-8521-0fa53e8bd36a>,
        <http://data.europa.eu/8mn/euroscivoc/c61cf6c6-8b52-4fbb-9b30-b09659e476cf> .

<http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/c670ea46-1db5-4439-9fef-a922c6452ebb> a dcat:Catalog ;
    rdfs:label "Thematic portal"^^xsd:string ;
    psdiDcatExt:Tool <http://metadata.psdi.ac.uk/psdi-dcat/tool/fa4cf273-773f-48b3-aace-7aebdbc27306> ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/catalysisDataInfrastructure-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:creator <http://orcid.org/0000-0001-7348-7612> ;
    dcterms:description "The Physical Sciences Data Infrastructure (PSDI) is set to become the largest UK data infrastructure for the physical sciences, supporting diverse research communities in accessing and sharing data resources. Community portals are designed to provide customized access points, enabling communities to showcase the research outputs generated using PSDI's resources and services. The database, services, code, and deployed portal demonstrate the benefits of community portals, highlighting their adaptability and ease of customization and deployment for diverse research communities."^^xsd:string ;
    dcterms:identifier "psdiDcat:resource-theme/c670ea46-1db5-4439-9fef-a922c6452ebb"^^xsd:string ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html>,
        <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Thematic Portal (Catalysis Data Infrastructure Example)"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:DataService <http://metadata.psdi.ac.uk/psdi-dcat/service/7a029bb3-5a5b-474e-8592-679a36d73818>,
        <http://metadata.psdi.ac.uk/psdi-dcat/service/fc2fbf02-8638-414b-acb9-a16ea44dfff0> ;
    dcat:Dataset <http://metadata.psdi.ac.uk/psdi-dcat/data/530ae29a-89eb-4562-b918-1fb66d8bfdb2>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/caca6b34-2c2a-41ab-a1b3-2b789cc76421> ;
    dcat:contactPoint <http://github.com/UK-Catalysis-Hub/ukcathubapp/issues> ;
    dcat:keyword "FAIR DO"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "publications"^^xsd:string,
        "publishing data"^^xsd:string ;
    dcat:landingPage <http://github.com/UK-Catalysis-Hub/ukcathubapp> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/b3f4a4bc-41a0-4bd8-abff-f182893550c6>,
        <http://data.europa.eu/8mn/euroscivoc/e9da6561-23b9-48ac-9377-b68b13393e77>,
        <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> .

<http://ror.org/00zbfm828/> a foaf:Agent ;
    foaf:name "Cambridge Crystallographic Data Centre"^^xsd:string .

<https://orcid.org/0000-0002-3081-5644> a foaf:Agent ;
    foaf:name "Andrew Stewart"^^xsd:string .

<https://orcid.org/0009-0005-2972-9975> a foaf:Agent ;
    foaf:name "Natalia Da Silva De Sa"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/catalysisDataInfrastructure-r.png> a rdfs:Resource ;
    rdfs:label "Catalysis Hub CDI logo"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/ccpnc-r.svg> a rdfs:Resource ;
    rdfs:label "CCP-NC logo"^^xsd:string .

<https://spdx.org/licenses/GPL-3.0-only.html> a dcterms:LicenseDocument ;
    rdfs:label "GNU General Public License v3.0 only"^^xsd:string .

<http://github.com/UK-Catalysis-Hub/ukcathubapp/issues> a vcard:Kind ;
    vcard:hasURL <http://github.com/UK-Catalysis-Hub/ukcathubapp/issues> .

<http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91> a dcat:Catalog ;
    rdfs:label "Container Image Registry"^^xsd:string ;
    psdiDcatExt:Tool <http://metadata.psdi.ac.uk/psdi-dcat/tool/099911e7-a350-44b7-8add-2cba64beb8d8>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/1839c691-c787-4d32-9fc3-e9c220902e93>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/94032602-00a9-4640-a730-b6cd7bf3547d>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/a363e1c8-e1e0-47a3-a8d7-17f36c731ac2>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/a95c572b-634d-4682-9533-5d4787164997>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/f85c7c18-28b4-4efb-8edd-33d472683905> ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/containerImageRegistry-r.svg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:creator <http://orcid.org/0000-0001-6431-0612> ;
    dcterms:description "Computing environments, including software applications and dependencies, can be packaged into containers to enhance portability, installation, and usability. This resource is a registry of PSDI-developed containers designed for researchers in the physical sciences."^^xsd:string ;
    dcterms:identifier "psdiDcat:resource-theme/837eb69a-a3b4-4ed7-a495-d1908dae0e91"^^xsd:string ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/0BSD.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Container Image Registry"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    dcat:keyword "Docker"^^xsd:string,
        "Singularity"^^xsd:string,
        "container images"^^xsd:string ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c>,
        <http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1>,
        <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> .

<http://orcid.org/0000-0001-6431-0612> a foaf:Agent ;
    foaf:name "Tom Underwood"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/containerImageRegistry-r.svg> a rdfs:Resource ;
    rdfs:label "Container Image Registry logo"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/mlip-r.svg> a rdfs:Resource ;
    rdfs:label "MLIP logo"^^xsd:string .

<https://spdx.org/licenses/0BSD.html> a dcterms:LicenseDocument ;
    rdfs:label "0BSD"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/b3f4a4bc-41a0-4bd8-abff-f182893550c6> a skos:Concept ;
    skos:prefLabel "catalysis"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/service/6bc7c64d-ee3d-430b-be09-f26040886c3c> a dcat:DataService ;
    rdfs:label "PSDI Cross Data Search"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:furtherInformation <http://psdi-uk.github.io/docusaurus-pages/docs/guidance/psdi-resources/cross-data-search/> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdi-s-crossDataSearch.svg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Mehmet Giritli, Callum Webb and Gemma Poulter. PSDI Cross Data Search. Online. Version 1.2.0. Physical Sciences Data Infrastructure (PSDI), 31 March 2025. Available from: https://resources.psdi.ac.uk/service/6bc7c64d-ee3d-430b-be09-f26040886c3c. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0009-0001-7735-0100>,
        <http://orcid.org/0009-0001-9720-3378>,
        <http://orcid.org/0009-0005-9011-2472> ;
    dcterms:description "The PSDI Cross Data Search service enables users to search for data across data sources provided by PSDI and other relevant data sources from the wider community using our online interface. The service provides a number of different ways to perform a search, for example searching substances by chemical formula, name, or number of elements, with the option to refine searches using a periodic table interface. Specialised searches can also be performed for molecules using  molecular structures, crystalline forms, or specific symmetry or periodicity characteristics. There is also an advanced search option, enabling custom queries to be constructed for users who know which fields in the data sources they want to search. The search results provide both a summary of the data and links to the source of the data. Although the majority of data sources are completely open, authentication may be required for some data sources."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/6bc7c64d-ee3d-430b-be09-f26040886c3c"^^xsd:string ;
    dcterms:issued "2025-03-31T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:modified "2026-04-13T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Cross Data Search"^^xsd:string ;
    dcterms:type dcmitype:Service ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:endpointURL <http://data-search.psdi.ac.uk> ;
    dcat:keyword "chemical structures"^^xsd:string,
        "data"^^xsd:string,
        "download"^^xsd:string,
        "search"^^xsd:string ;
    dcat:landingPage <http://data-search.psdi.ac.uk> ;
    dcat:servesDataset <http://metadata.psdi.ac.uk/psdi-dcat/data/01c14e6c-7dd2-4e25-96f2-75bb02400ed6>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/06bdf98c-e51b-4656-a424-2c9e80b68c76>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/07d83ee6-bad9-4c23-abea-ac70745b0803>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/44160b2f-5938-442e-9f0a-652eb55d1c2b>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/530ae29a-89eb-4562-b918-1fb66d8bfdb2>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/6304dad5-8c21-4d05-aa38-349b641ffbf6>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/caca6b34-2c2a-41ab-a1b3-2b789cc76421>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/e0e14403-1575-43db-a677-89aa515968e4>,
        <http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> ;
    dcat:theme <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> ;
    dcat:version "1.2.0"^^xsd:string .

<http://orcid.org/0000-0001-7348-7612> a foaf:Agent ;
    foaf:name "Abraham Nieva De La Hidalga"^^xsd:string .

<http://orcid.org/0000-0002-7013-6670> a foaf:Agent ;
    foaf:name "Alin Marin Elena"^^xsd:string .

<http://orcid.org/0000-0003-2777-5167> a foaf:Agent ;
    foaf:name "Leandro Liborio"^^xsd:string .

<https://orcid.org/0000-0002-6279-7823> a foaf:Agent ;
    foaf:name "Patrick Austin"^^xsd:string .

<https://orcid.org/0009-0001-1723-4394> a foaf:Agent ;
    foaf:name "Subindev Devadasan"^^xsd:string .

<https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_collaborator> a rdfs:Resource ;
    rdfs:label "Collaborator"^^xsd:string .

<mailto:galaxy.support@stfc365.onmicrosoft.com/> a vcard:Kind ;
    vcard:hasEmail "galaxy.support@stfc365.onmicrosoft.com"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/7aca9814-d7a5-43b2-8521-0fa53e8bd36a> a skos:Concept ;
    skos:prefLabel "quantum chemistry"^^xsd:string .

<http://orcid.org/0000-0003-1721-9212> a foaf:Agent ;
    foaf:name "Cerys Willoughby"^^xsd:string .

<http://orcid.org/0000-0003-2583-5680> a foaf:Agent ;
    foaf:name "Joanna Grundy"^^xsd:string .

<https://spdx.org/licenses/Apache-2.0.html> a dcterms:LicenseDocument ;
    rdfs:label "Apache License 2.0"^^xsd:string,
        "Apache-2.0"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/2ac608e9-ad90-4216-881d-30004331ebf7> a dcat:Catalog ;
    rdfs:label "PSDI Skills4Scientists"^^xsd:string ;
    psdiDcatExt:Guidance <http://metadata.psdi.ac.uk/psdi-dcat/guidance/0b8c77cf-0e18-4f15-b75f-81a8ed655fbc>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/1dd4ec08-6ab7-478a-b685-211f3fb3ce28>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/294760c8-20de-4155-9951-08bccc87a593>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/3894adca-5032-495d-aa36-8a0d00cfd37c>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/76a1e069-ada0-41a6-bff9-fa7236d3a4ae>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/b67907c2-490b-445c-8420-fee8cdde1cd1>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/c6f97277-b785-4951-bd2d-3a45b96a7f88>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/d3e919be-ec5c-4164-95f8-8b94c83280f7>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/e14e0d9e-8bca-43d1-96c5-36f274a5ace0> ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/skills4scientists-r.svg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_16ec> ;
    dcterms:creator <http://orcid.org/0000-0001-8286-3835>,
        <http://orcid.org/0000-0002-0777-0855>,
        <http://orcid.org/0000-0002-4831-9489>,
        <http://orcid.org/0000-0003-1886-0378>,
        <http://orcid.org/0000-0003-2583-5680>,
        <http://orcid.org/0009-0000-6422-0342> ;
    dcterms:description "Today's researchers must possess skills that extend beyond the specialised knowledge gained through their degrees and professional roles. The Skills4Scientists guidance materials are designed to enhance researchers' capabilities in areas such as computing, research data management, and other transferable research skills, supporting them in all aspects of their work. These resources include interactive learning materials, practical guidance topics, and best practices. Additionally, we are collaborating with the community to continuously grow and improve the guidance offered through PSDI."^^xsd:string ;
    dcterms:identifier "psdiDcat:resource-theme/2ac608e9-ad90-4216-881d-30004331ebf7"^^xsd:string ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Skills4Scientists"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:keyword "Coding"^^xsd:string,
        "Guidance"^^xsd:string,
        "Reseach Support"^^xsd:string,
        "Research Data Management"^^xsd:string,
        "Research Skill"^^xsd:string,
        "Research Skills"^^xsd:string,
        "Self Learning"^^xsd:string,
        "Skill"^^xsd:string,
        "Soft Skills"^^xsd:string,
        "Support"^^xsd:string,
        "Teaching"^^xsd:string,
        "Technical"^^xsd:string,
        "Training"^^xsd:string,
        "Upskill"^^xsd:string ;
    dcat:landingPage <https://psdi-uk.github.io/docusaurus-pages/docs/training/self-paced-learning/skills4scientists> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/a0e8e102-e50a-4883-a021-733345a8f1b1>,
        <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> .

<http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/aa3bd192-f865-45fd-9d0b-b6a9d6071992> a dcat:Catalog ;
    rdfs:label "MLIP"^^xsd:string ;
    psdiDcatExt:Guidance <http://metadata.psdi.ac.uk/psdi-dcat/guidance/6974a979-d7f2-4c89-80c7-ba67930661d2>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/cdbcfbaf-90fc-4336-a7bd-ecc8ed8baaf4> ;
    psdiDcatExt:Tool <http://metadata.psdi.ac.uk/psdi-dcat/tool/1a4047ca-1994-4fcc-876f-abd9ab43d937>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/290bd5d1-95fa-49f5-958e-f62b2ed66386>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/6bcaa538-a26f-4720-a505-bada3aa52f55>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/c57a182b-d108-44e9-97b0-ccc6b4137611>,
        <http://metadata.psdi.ac.uk/psdi-dcat/tool/f988614a-ab07-4fb6-b0ee-83f19024399d> ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/mlip-r.svg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:creator <http://orcid.org/0000-0002-7013-6670> ;
    dcterms:description """Machine learning has transformed the field of materials modelling in the last few years. Given access to high-quality data from computations and/or experiments, machine learning can be used to develop expert systems powered by large language models (such as ChatGPT). These expert systems can be to train surrogate models that can predict properties of structures, eliminating the need for simulations, or speed up simulations by using machine learnt interatomic potentials (MLIPs). The Data to Knowledge resource theme is dedicated to making the creation of these models possible by providing data infrastructure and workflows enabling the generation and exploitation of these machine learnt models. 
The Data to Knowledge collections comprise curated datasets designed for use in machine learning or generated through machine learning. An example is the Machine Learning Interatomic Potentials (MLIPs) data collection, which includes MLIPs XYZ files used for training, the trained model itself, and, where possible, related data such as AIIDA provenance records. Making these datasets available enables those without the resources to compute data themselves to utilise them for machine learning and modelling. Training is a central focus of this resource theme. We provide two types of training: general training and tool-specific training. Our general training is provided as self-paced learning online."""^^xsd:string ;
    dcterms:identifier "psdiDcat:resource-theme/aa3bd192-f865-45fd-9d0b-b6a9d6071992"^^xsd:string ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/BSD-3-Clause.html>,
        <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Data to Knowledge"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:Dataset <http://metadata.psdi.ac.uk/psdi-dcat/data/771d2ae4-7f19-4258-b144-dc212cef6e43> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:keyword "AIIDA provenance records"^^xsd:string,
        "MLIP"^^xsd:string,
        "Machine Learning Interatomic Potentials"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string ;
    dcat:landingPage <https://data-collections.psdi.ac.uk/communities/data-to-knowledge> ;
    dcat:qualifiedRelation [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/6974a979-d7f2-4c89-80c7-ba67930661d2> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ] ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d> .

<http://metadata.psdi.ac.uk/psdi-dcat/service/62af1a1c-f4c9-48ee-acc2-45b19fb8b231> a dcat:DataService ;
    rdfs:label "PSDI Interactive Learning (Moodle)"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdi-s-moodle.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: PSDI Interactive Learning (Moodle). Online. Physical Sciences Data Infrastructure (PSDI), 31 March 2025. Available from: https://resources.psdi.ac.uk/service/62af1a1c-f4c9-48ee-acc2-45b19fb8b231. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:description "A range of interactive, self-paced learning modules provided by PSDI."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/62af1a1c-f4c9-48ee-acc2-45b19fb8b231"^^xsd:string ;
    dcterms:issued "2025-03-31T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Interactive Learning (Moodle)"^^xsd:string ;
    dcterms:type dcmitype:Service ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:endpointURL <https://learn.psdi.ac.uk> ;
    dcat:keyword "Coding"^^xsd:string,
        "Research Skills"^^xsd:string,
        "Self Learning"^^xsd:string,
        "Teaching"^^xsd:string,
        "Training"^^xsd:string ;
    dcat:landingPage <https://learn.psdi.ac.uk> ;
    dcat:qualifiedRelation [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/1dd4ec08-6ab7-478a-b685-211f3fb3ce28> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ],
        [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/76a1e069-ada0-41a6-bff9-fa7236d3a4ae> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ],
        [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/0b8c77cf-0e18-4f15-b75f-81a8ed655fbc> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ],
        [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/c6f97277-b785-4951-bd2d-3a45b96a7f88> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ],
        [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/b67907c2-490b-445c-8420-fee8cdde1cd1> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ],
        [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/294760c8-20de-4155-9951-08bccc87a593> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ],
        [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/d3e919be-ec5c-4164-95f8-8b94c83280f7> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ],
        [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/3894adca-5032-495d-aa36-8a0d00cfd37c> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ],
        [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/e14e0d9e-8bca-43d1-96c5-36f274a5ace0> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ] ;
    dcat:theme <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> .

<http://metadata.psdi.ac.uk/psdi-dcat/service/d81616df-3daf-44c3-98b4-841e277dfe08> a dcat:DataService ;
    rdfs:label "PSDI Community Data Collections"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdi-s-communityDataCollections.svg> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation "Please cite: Andrew Harper, Gemma Poulter and Callum Webb. PSDI Community Data Collections. Online. Physical Sciences Data Infrastructure (PSDI), 31 March 2025. Available from: https://resources.psdi.ac.uk/service/d81616df-3daf-44c3-98b4-841e277dfe08. [accessed YYYY-MM-DD]."^^xsd:string ;
    dcterms:creator <http://orcid.org/0009-0001-9720-3378>,
        <http://orcid.org/0009-0005-9011-2472>,
        <http://www.linkedin.com/in/andrew-harper-654456241> ;
    dcterms:description "PSDI Community Data Collections is a collaborative, subject-focused research data repository within the Physical Sciences Data Infrastructure (PSDI). It provides openly accessible datasets, currently serving the BioSim and Data to Knowledge communities, to facilitate the publication, sharing, discovery, and reuse of valuable data. The repository adheres to FAIR principles by implementing a comprehensive metadata schema that incorporates both standard properties and custom fields tailored to scientific needs. Metadata and full datasets are freely available to all users, and plans are in place to expand PSDI Community Data Collections by including additional relevant scientific communities in the future."^^xsd:string ;
    dcterms:identifier "psdiDcat:service/d81616df-3daf-44c3-98b4-841e277dfe08"^^xsd:string ;
    dcterms:issued "2025-03-31T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "PSDI Community Data Collections"^^xsd:string ;
    dcterms:type dcmitype:Service ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:endpointURL <http://data-collections.psdi.ac.uk> ;
    dcat:keyword "AiiDA"^^xsd:string,
        "FAIR"^^xsd:string,
        "MLIP"^^xsd:string,
        "bio simulations"^^xsd:string,
        "data"^^xsd:string,
        "re-use"^^xsd:string,
        "search"^^xsd:string ;
    dcat:landingPage <http://data-collections.psdi.ac.uk> ;
    dcat:servesDataset <http://metadata.psdi.ac.uk/psdi-dcat/data/1c588bd2-6c7d-4f74-8b61-426b7d864d3a>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/1efa3139-865d-4a81-9426-3ca372217a7e>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/37ddb0ce-30ab-4928-a1c2-35f719470137>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/49486e34-832f-4bc6-87b7-4a7b5acecd65>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/5b597322-c7d9-4913-98d2-3e4ac313013a>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/771d2ae4-7f19-4258-b144-dc212cef6e43>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/b21d01f6-20df-49da-a19a-88f7b42fbd11>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/bc930fa5-63da-4707-80f8-3c642960796a>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/c7a5caf4-5417-4de3-b2a2-c16cc24e36cb> ;
    dcat:theme <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> .

<http://orcid.org/0000-0003-1886-0378> a foaf:Agent ;
    foaf:name "Philip Leadbitter"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/galaxy-r.svg> a rdfs:Resource ;
    rdfs:label "Galaxy logo"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/skills4scientists-r.svg> a rdfs:Resource ;
    rdfs:label "Skills4Scientists logo"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/c61cf6c6-8b52-4fbb-9b30-b09659e476cf> a skos:Concept ;
    skos:prefLabel "condensed matter physics"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/dac6ab91-fd6e-43e1-b54a-55adc7548b14> a dcat:Catalog ;
    rdfs:label "Galaxy"^^xsd:string ;
    psdiDcatExt:Guidance <http://metadata.psdi.ac.uk/psdi-dcat/guidance/0d209bb0-6bda-4d27-b3f0-10346f9a55b8>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/5bbc1e38-2c64-4752-addd-70920f5159f1>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/95494058-7de8-4a22-9da1-c68f4497c40f>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/b1dda790-7dcb-4588-899a-238080ed7c58>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/f8c98217-7299-44f5-9a35-dac6c32ec52e>,
        <http://metadata.psdi.ac.uk/psdi-dcat/guidance/ff6a1907-c519-4f6e-99a5-f6c27bb43775> ;
    psdiDcatExt:displayPriority 2e+00 ;
    psdiDcatExt:furtherInformation <http://doi.org/10.1093/nar/gkae410>,
        <http://galaxyproject.org/>,
        <http://help.galaxyproject.org/>,
        <http://materialsgalaxy.stfc.ac.uk/tours>,
        <http://www.youtube.com/c/galaxyproject> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/galaxy-r.svg> ;
    dcterms:creator <http://orcid.org/0000-0003-2777-5167>,
        <https://orcid.org/0000-0002-6279-7823>,
        <https://orcid.org/0009-0001-1723-4394> ;
    dcterms:description "Post-processing experimental and simulation data from large-scale experiments conducted at national facilities requires integrating diverse software tools from various domains into cohesive workflows. Although these workflows can be highly complex, the software tools and data associated with them can be effectively managed using the open-source, web-based Galaxy Workflow Management System. Designed for FAIR data analysis, Galaxy enables users to run code in interactive environments, share and publish results, workflows, and visualisations, and ensure reproducibility by capturing and packaging the data, metadata, and provenance models essential for replicating and understanding their analyses. Use cases are provided for muon science and catalysis experiments, with plans to expand to other large-scale experiments."^^xsd:string ;
    dcterms:identifier "psdiDcat:resource-theme/dac6ab91-fd6e-43e1-b54a-55adc7548b14"^^xsd:string ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/CC-BY-4.0.html>,
        <https://spdx.org/licenses/MIT.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Galaxy Workflow Management System"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:DataService <http://metadata.psdi.ac.uk/psdi-dcat/service/65c2df45-5a3a-4796-8cbc-9922ee5d2a6a>,
        <http://metadata.psdi.ac.uk/psdi-dcat/service/66d10e20-66ea-49a7-a29a-be94cd2be77b> ;
    dcat:Dataset <http://metadata.psdi.ac.uk/psdi-dcat/data/f40b1d5b-2b86-4381-959b-74ec89b854c7> ;
    dcat:contactPoint <mailto:galaxy.support@stfc365.onmicrosoft.com/>,
        <mailto:support@psdi.ac.uk/> ;
    dcat:keyword "FAIR"^^xsd:string,
        "Galaxy"^^xsd:string,
        "Muon Spectroscopy"^^xsd:string,
        "Neutrons"^^xsd:string,
        "PSDI-pathfinder"^^xsd:string,
        "X-ray Absorption Spectroscopy"^^xsd:string,
        "workflows"^^xsd:string ;
    dcat:landingPage <http://materialsgalaxy.stfc.ac.uk> ;
    dcat:qualifiedRelation [ a dcat:Relationship ;
            dcterms:relation <http://metadata.psdi.ac.uk/psdi-dcat/guidance/0d209bb0-6bda-4d27-b3f0-10346f9a55b8> ;
            dcat:hadRole <http://www.iana.org/assignments/relation/describedby> ] ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/623da52d-1079-4ebc-bfe9-3072181d2808>,
        <http://data.europa.eu/8mn/euroscivoc/995f4448-d135-4ba0-925f-e7afa18a0d0e>,
        <http://data.europa.eu/8mn/euroscivoc/b3f4a4bc-41a0-4bd8-abff-f182893550c6>,
        <http://data.europa.eu/8mn/euroscivoc/c61cf6c6-8b52-4fbb-9b30-b09659e476cf>,
        <http://data.europa.eu/8mn/euroscivoc/e9da6561-23b9-48ac-9377-b68b13393e77>,
        <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> .

<http://purl.org/adms/status/Completed> a rdfs:Resource .

<http://data.europa.eu/8mn/euroscivoc/bce870dd-43f3-4656-8866-d76b0d71f5b8> a skos:Concept ;
    skos:prefLabel "chemical sciences"^^xsd:string .

<http://orcid.org/0009-0000-6422-0342> a foaf:Agent ;
    foaf:name "Louise Saul"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/2d07f15f-2b3a-45d7-a246-411d3a061f15> a skos:Concept ;
    skos:prefLabel "organic chemistry"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/e9da6561-23b9-48ac-9377-b68b13393e77> a skos:Concept ;
    skos:prefLabel "inorganic compounds"^^xsd:string .

<http://purl.org/cld/freq/irregular> a dcterms:Frequency .

<http://data.europa.eu/8mn/euroscivoc/119b0e70-ed46-44ae-97e9-fe00411af08c> a skos:Concept ;
    skos:prefLabel "data exchange"^^xsd:string .

<http://orcid.org/0000-0002-0777-0855> a foaf:Agent ;
    foaf:name "Donald Cruickshank"^^xsd:string .

<https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_author> a rdfs:Resource ;
    rdfs:label "Author"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/527ab165-56f2-4020-8975-e7cd3f21d01d> a skos:Concept ;
    skos:prefLabel "machine learning"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/995f4448-d135-4ba0-925f-e7afa18a0d0e> a skos:Concept ;
    skos:prefLabel "data processing"^^xsd:string .

<http://orcid.org/0000-0003-0842-4302> a foaf:Agent ;
    foaf:name "Jeremy G. Frey"^^xsd:string .

<http://purl.org/coar/access_right/c_16ec> a dcterms:RightsStatement ;
    rdfs:label "restricted access"^^xsd:string .

dcmitype:Service a skos:Concept ;
    skos:prefLabel "Service"^^xsd:string .

<https://spdx.org/licenses/MIT.html> a dcterms:LicenseDocument ;
    rdfs:label "MIT"^^xsd:string .

<http://data.europa.eu/8mn/euroscivoc/4b85aedb-f755-4e39-9c09-e387cc6ce3e1> a skos:Concept ;
    skos:prefLabel "simulation software"^^xsd:string .

<http://orcid.org/0000-0002-4831-9489> a foaf:Agent ;
    foaf:name "Samantha Pearman-Kanza"^^xsd:string .

<https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_contributor> a rdfs:Resource ;
    rdfs:label "Contributor"^^xsd:string .

dcmitype:Software a skos:Concept ;
    skos:prefLabel "Software"^^xsd:string .

dcmitype:Collection a skos:Concept ;
    skos:prefLabel "Collection"^^xsd:string .

<https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> a rdfs:Resource ;
    rdfs:label "OPTIMADE logo"^^xsd:string .

<https://schemas.isotc211.org/Resources/codelists.xml#ISO19115-1.1.cit.CI_RoleCode_resourceProvider> a rdfs:Resource ;
    rdfs:label "Resource provider"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38> a dcat:Catalog ;
    rdfs:label "OPTIMADE Providers' Datasets"^^xsd:string ;
    psdiDcatExt:displayPriority 3e+00 ;
    psdiDcatExt:furtherInformation <http://www.optimade.org/resources> ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/optimade-r.png> ;
    dcterms:accessRights <http://purl.org/coar/access_right/c_abf2> ;
    dcterms:bibliographicCitation """Should you wish to cite the OPTIMADE specification, please use the following:
- Evans et al, Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange, Digital Discovery (2024) 10.1039/D4DD00039K (preprint: 10.48550/arXiv.2402.0057)
- Andersen et al, OPTIMADE, an API for exchanging materials data, Sci. Data 8, 217 (2021) 10.1038/s41597-021-00974-z
- Andersen et al, The OPTIMADE Specification, Zenodo, 10.5281/zenodo.4195050"""^^xsd:string ;
    dcterms:creator <http://www.optimade.org/contributors/> ;
    dcterms:description "The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperable by developing a specification for a common REST API. This resource theme includes data from providers who share their datasets through an OPTIMADE endpoint, making them accessible and searchable via the PSDI Cross Data Search Service."^^xsd:string ;
    dcterms:hasPart <http://metadata.psdi.ac.uk/psdi-dcat/data/44160b2f-5938-442e-9f0a-652eb55d1c2b> ;
    dcterms:identifier "psdiDcat:resource-theme/33e34aed-745c-412c-8e90-f11bb2270a38"^^xsd:string ;
    dcterms:issued "2019-12-04T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/> ;
    dcterms:modified "2026-02-03T00:00:00+00:00"^^xsd:dateTime ;
    dcterms:publisher <http://www.optimade.org/> ;
    dcterms:title "OPTIMADE Providers' Datasets"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    dcat:Dataset <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-aflow-aflow>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-alexandria-alexandria-pbe>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-alexandria-alexandria-pbesol>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-cod-cod>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-matterverse-matterverse>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-2dtopo>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-autowannier>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-curated-cofs>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-mc2d>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-mc3d-pbe-v1>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-mc3d-pbesol-v1>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-mc3d-pbesol-v2>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-pyrene-mofs>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-stoceriaitf>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mcloud-tin-antimony-sulfoiodide>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mp-mp>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mpdd-mpdd>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-mpds-mpds>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-nmd-nmd>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-odbx-gnome>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-odbx-odbx_main>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-odbx-odbx_misc>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-omdb-omdb_production>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-oqmd-oqmd>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-tcod-tcod>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/optimade-twodmatpedia-twodmatpedia> ;
    dcat:contactPoint <http://github.com/Materials-Consortia/OPTIMADE/issues> ;
    dcat:keyword "OPTIMADE"^^xsd:string,
        "database"^^xsd:string,
        "materials"^^xsd:string,
        "provider"^^xsd:string ;
    dcat:landingPage <http://www.optimade.org> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> ;
    dcat:version "1.2.0"^^xsd:string .

dcmitype:Text a skos:Concept ;
    skos:prefLabel "Text"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> a skos:Concept ;
    skos:prefLabel "multidisciplinary"^^xsd:string .

<http://metadata.psdi.ac.uk/psdi-dcat/resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622> a dcat:Catalog ;
    rdfs:label "Data Sources for PSDI Cross Data Search"^^xsd:string ;
    psdiDcatExt:displayPriority 1e+00 ;
    psdiDcatExt:logoURL <https://raw.githubusercontent.com/PSDI-UK/psdi-common-style/refs/heads/main/store/resource-catalogue-logos/psdiCrossSearchData-r.svg> ;
    dcterms:description "This resource theme includes data sources searchable via the PSDI Cross Data Search service. Users can search for substances (e.g., molecules or crystal structures) or publication references, depending on the selected data sources. It incorporates data from PSDI, partners, OPTIMADE providers, and other relevant external sources, offering a comprehensive discovery tool for the research community."^^xsd:string ;
    dcterms:hasPart <http://metadata.psdi.ac.uk/psdi-dcat/data/07d83ee6-bad9-4c23-abea-ac70745b0803>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/44160b2f-5938-442e-9f0a-652eb55d1c2b>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/530ae29a-89eb-4562-b918-1fb66d8bfdb2>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/caca6b34-2c2a-41ab-a1b3-2b789cc76421> ;
    dcterms:identifier "psdiDcat:resource-theme/e0ed08b6-6d44-4cc8-8385-4929078cd622"^^xsd:string ;
    dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dcterms:license <https://spdx.org/licenses/>,
        <https://spdx.org/licenses/CC-BY-4.0.html>,
        <https://spdx.org/licenses/CC-BY-SA-4.0.html>,
        <https://spdx.org/licenses/CC0-1.0.html> ;
    dcterms:publisher <http://www.psdi.ac.uk/> ;
    dcterms:title "Data Sources for PSDI Cross Data Search"^^xsd:string ;
    dcterms:type dcmitype:Collection ;
    adms:status <http://purl.org/adms/status/UnderDevelopment> ;
    dcat:Dataset <http://metadata.psdi.ac.uk/psdi-dcat/data/01c14e6c-7dd2-4e25-96f2-75bb02400ed6>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/06bdf98c-e51b-4656-a424-2c9e80b68c76>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/6304dad5-8c21-4d05-aa38-349b641ffbf6>,
        <http://metadata.psdi.ac.uk/psdi-dcat/data/e0e14403-1575-43db-a677-89aa515968e4> ;
    dcat:contactPoint <mailto:support@psdi.ac.uk/> ;
    dcat:keyword "data"^^xsd:string,
        "search"^^xsd:string ;
    dcat:landingPage <https://data-search.psdi.ac.uk> ;
    dcat:theme <http://data.europa.eu/8mn/euroscivoc/2d07f15f-2b3a-45d7-a246-411d3a061f15>,
        <http://metadata.psdi.ac.uk/psdi-voc-subject#multidisciplinary> .

<http://data.europa.eu/8mn/euroscivoc/61a310a8-87ce-448c-b5e5-28feab37defe> a skos:Concept ;
    skos:prefLabel "crystals"^^xsd:string .

<https://spdx.org/licenses/> a dcterms:LicenseDocument ;
    rdfs:label "Multiple licenses"^^xsd:string,
        "Other licenses for software in image"^^xsd:string .

dcmitype:Dataset a skos:Concept ;
    skos:prefLabel "Dataset"^^xsd:string .

<https://spdx.org/licenses/CC-BY-4.0.html> a dcterms:LicenseDocument ;
    rdfs:label "CC-BY-4.0"^^xsd:string .

<mailto:support@psdi.ac.uk/> a vcard:Kind ;
    vcard:hasEmail "support@psdi.ac.uk"^^xsd:string .

<http://purl.org/adms/status/UnderDevelopment> a rdfs:Resource .

<http://www.psdi.ac.uk/> a foaf:Agent ;
    foaf:name "PSDI"^^xsd:string .

<http://id.loc.gov/vocabulary/iso639-1/en> a dcterms:LinguisticSystem ;
    rdfs:label "en"^^xsd:string .

<http://purl.org/coar/access_right/c_abf2> a dcterms:RightsStatement ;
    rdfs:label "open access"^^xsd:string .